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Thiourea,N-cyano-N'-phenyl-

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Name

Thiourea,N-cyano-N'-phenyl-

EINECS N/A
CAS No. 41835-08-9 Density 1.33 g/cm3
PSA 93.93000 LogP 1.98708
Solubility N/A Melting Point 160-163 °C
Formula C8H7N3S Boiling Point 327.1 °C at 760 mmHg
Molecular Weight 177.23 Flash Point 151.6 °C
Transport Information UN 3439 Appearance N/A
Safety 26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 41835-08-9 (1-(3-CYANOPHENYL)-2-THIOUREA) Hazard Symbols N/A
Synonyms

Urea,1-cyano-3-phenyl-2-thio- (6CI);1-Cyano-3-phenyl-2-thiourea;N-Cyano-N'-phenylthiourea;

Article Data 11

Thiourea,N-cyano-N'-phenyl- Specification

The Thiourea, N-cyano-N'-phenyl-, with the CAS registry number of 41835-08-9, is also known as 1-(3-Cyanophenyl)-2-thiourea. This chemical's molecular formula is C8H7N3S and molecular weight is 177.23. What's more, its systematic name is called 1-(3-Cyanophenyl)thiourea.

Physical properties about Thiourea, N-cyano-N'-phenyl- are: (1)ACD/LogP: 0.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.84; (4)ACD/LogD (pH 7.4): 0.84; (5)ACD/BCF (pH 5.5): 2.55; (6)ACD/BCF (pH 7.4): 2.55; (7)ACD/KOC (pH 5.5): 67.94; (8)ACD/KOC (pH 7.4): 67.94; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 62.36 Å2; (13)Index of Refraction: 1.679; (14)Molar Refractivity: 50.33 cm3; (15)Molar Volume: 133.2 cm3; (16)Surface Tension: 78 dyne/cm; (17)Density: 1.33 g/cm3; (18)Flash Point: 151.6 °C; (19)Enthalpy of Vaporization: 56.94 kJ/mol; (20)Boiling Point: 327.1 °C at 760 mmHg; (21)Vapour Pressure: 0.000206 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical is harmful by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: S=C(Nc1cc(C#N)ccc1)N
(2) InChI: InChI=1/C8H7N3S/c9-5-6-2-1-3-7(4-6)11-8(10)12/h1-4H,(H3,10,11,12)
(3) InChIKey: VNRXRPBDGKIBKS-UHFFFAOYAC

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