1-(4-chlorophenyl)-3-[(4-cyanobenzoyl)amino]thiourea

C15H11ClN4OS — CID 9469110

IUPAC1-(4-chlorophenyl)-3-[(4-cyanobenzoyl)amino]thiourea
SMILESN#Cc1ccc(C(=O)NNC(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H11ClN4OS/c16-12-5-7-13(8-6-12)18-15(22)20-19-14(21)11-3-1-10(9-17)2-4-11/h1-8H,(H,19,21)(H2,18,20,22)
InChIKeyKQGRQNNEADHZFU-UHFFFAOYSA-N
MW330.80 g/mol
LogP2.84
Rot. Bonds2

About 1-(4-chlorophenyl)-3-[(4-cyanobenzoyl)amino]thiourea

1-(4-chlorophenyl)-3-[(4-cyanobenzoyl)amino]thiourea (PubChem CID 9469110) has the molecular formula C15H11ClN4OS and a molecular weight of 330.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(4-cyanobenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(4-cyanobenzoyl)amino]thiourea
PubChem CID9469110
Molecular FormulaC15H11ClN4OS
Molecular Weight330.80 g/mol
Exact Mass330.03
IUPAC Name1-(4-chlorophenyl)-3-[(4-cyanobenzoyl)amino]thiourea
SMILESN#Cc1ccc(C(=O)NNC(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H11ClN4OS/c16-12-5-7-13(8-6-12)18-15(22)20-19-14(21)11-3-1-10(9-17)2-4-11/h1-8H,(H,19,21)(H2,18,20,22)
InChIKeyKQGRQNNEADHZFU-UHFFFAOYSA-N
XLogP2.84
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.80
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-N-(4-chlorophenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
CID 109049994
1-[(4-aminobenzoyl)amino]-3-(4-chlorophenyl)thiourea
CID 125468827
1-(4-chlorophenyl)-3-[(4-phenoxybenzoyl)amino]thiourea
CID 9469078
1-(4-butylphenyl)-3-[(4-chlorobenzoyl)amino]thiourea
CID 4873620
3-N-(4-chlorophenyl)-1-N-(4-cyanophenyl)benzene-1,3-dicarboxamide
CID 109057551
4-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87471579
1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiourea
CID 9469212
1-(4-chlorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 8669499
N-[(4-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 702118
N-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]benzamide
CID 1100705
N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide
CID 910312
N-(4-chlorophenyl)-N'-(4-cyanophenyl)-2,2-dimethylpropanediamide
CID 108969023

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(4-cyanobenzoyl)amino]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(4-cyanobenzoyl)amino]thiourea (CID 9469110) is 1-(4-chlorophenyl)-3-[(4-cyanobenzoyl)amino]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(4-cyanobenzoyl)amino]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(4-cyanobenzoyl)amino]thiourea is N#Cc1ccc(C(=O)NNC(=S)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(4-cyanobenzoyl)amino]thiourea?
The InChIKey is KQGRQNNEADHZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4OS/c16-12-5-7-13(8-6-12)18-15(22)20-19-14(21)11-3-1-10(9-17)2-4-11/h1-8H,(H,19,21)(H2,18,20,22).
What are the key properties of 1-(4-chlorophenyl)-3-[(4-cyanobenzoyl)amino]thiourea?
1-(4-chlorophenyl)-3-[(4-cyanobenzoyl)amino]thiourea has a molecular weight of 330.80 g/mol, XLogP of 2.84, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(4-cyanobenzoyl)amino]thiourea is sourced from PubChem (CID 9469110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).