1-(4-chloro-2-methylphenyl)-3-(3-cyanophenyl)thiourea

C15H12ClN3S — CID 46924121

IUPAC1-(4-chloro-2-methylphenyl)-3-(3-cyanophenyl)thiourea
SMILESCc1cc(Cl)ccc1NC(=S)Nc1cccc(C#N)c1
InChIInChI=1S/C15H12ClN3S/c1-10-7-12(16)5-6-14(10)19-15(20)18-13-4-2-3-11(8-13)9-17/h2-8H,1H3,(H2,18,19,20)
InChIKeyUIFLUABZFDACGQ-UHFFFAOYSA-N
MW301.80 g/mol
LogP4.33
Rot. Bonds2

About 1-(4-chloro-2-methylphenyl)-3-(3-cyanophenyl)thiourea

1-(4-chloro-2-methylphenyl)-3-(3-cyanophenyl)thiourea (PubChem CID 46924121) has the molecular formula C15H12ClN3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-(3-cyanophenyl)thiourea.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-(3-cyanophenyl)thiourea
PubChem CID46924121
Molecular FormulaC15H12ClN3S
Molecular Weight301.80 g/mol
Exact Mass301.04
IUPAC Name1-(4-chloro-2-methylphenyl)-3-(3-cyanophenyl)thiourea
SMILESCc1cc(Cl)ccc1NC(=S)Nc1cccc(C#N)c1
InChIInChI=1S/C15H12ClN3S/c1-10-7-12(16)5-6-14(10)19-15(20)18-13-4-2-3-11(8-13)9-17/h2-8H,1H3,(H2,18,19,20)
InChIKeyUIFLUABZFDACGQ-UHFFFAOYSA-N
XLogP4.33
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-cyanophenyl)-3-(2,3-dimethylphenyl)thiourea
CID 7941256
6-(4-chloro-2-methylanilino)-N-(3-cyanophenyl)-2-methylpyrimidine-4-carboxamide
CID 112850277
1-(4-chloro-2-methylphenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 46924089
N'-(3-cyanophenyl)-N-(2,4-dimethylphenyl)oxamide
CID 108986817
1-(3-cyanophenyl)-3-(2,4-dichlorophenyl)urea
CID 4251822
2-(4-chloro-2-methylanilino)-N-(3-cyanophenyl)pyridine-4-carboxamide
CID 109177682
1-(3-cyanophenyl)-3-propylthiourea
CID 7941260
5-chloro-2-(3-cyanoanilino)benzonitrile
CID 55078376
1-(4-chlorophenyl)-3-(3-cyanophenyl)urea
CID 721971
N-[3-[(4-chloro-2-methylphenyl)carbamothioylamino]-4-methylphenyl]acetamide
CID 2796884
1-(3-chlorophenyl)-3-(2-fluoro-5-methylphenyl)thiourea
CID 19687203
1-(3-cyanophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8614863

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(3-cyanophenyl)thiourea?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(3-cyanophenyl)thiourea (CID 46924121) is 1-(4-chloro-2-methylphenyl)-3-(3-cyanophenyl)thiourea.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-(3-cyanophenyl)thiourea?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-(3-cyanophenyl)thiourea is Cc1cc(Cl)ccc1NC(=S)Nc1cccc(C#N)c1.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-(3-cyanophenyl)thiourea?
The InChIKey is UIFLUABZFDACGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3S/c1-10-7-12(16)5-6-14(10)19-15(20)18-13-4-2-3-11(8-13)9-17/h2-8H,1H3,(H2,18,19,20).
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-(3-cyanophenyl)thiourea?
1-(4-chloro-2-methylphenyl)-3-(3-cyanophenyl)thiourea has a molecular weight of 301.80 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3-(3-cyanophenyl)thiourea is sourced from PubChem (CID 46924121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).