1-(4-chlorophenyl)-3-(3-cyclohexylpropanoylamino)thiourea

C16H22ClN3OS — CID 9469209

IUPAC1-(4-chlorophenyl)-3-(3-cyclohexylpropanoylamino)thiourea
SMILESO=C(CCC1CCCCC1)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H22ClN3OS/c17-13-7-9-14(10-8-13)18-16(22)20-19-15(21)11-6-12-4-2-1-3-5-12/h7-10,12H,1-6,11H2,(H,19,21)(H2,18,20,22)
InChIKeyQQESBXGQGKPBGY-UHFFFAOYSA-N
MW339.89 g/mol
LogP4.02
Rot. Bonds4

About 1-(4-chlorophenyl)-3-(3-cyclohexylpropanoylamino)thiourea

1-(4-chlorophenyl)-3-(3-cyclohexylpropanoylamino)thiourea (PubChem CID 9469209) has the molecular formula C16H22ClN3OS and a molecular weight of 339.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(3-cyclohexylpropanoylamino)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(3-cyclohexylpropanoylamino)thiourea
PubChem CID9469209
Molecular FormulaC16H22ClN3OS
Molecular Weight339.89 g/mol
Exact Mass339.12
IUPAC Name1-(4-chlorophenyl)-3-(3-cyclohexylpropanoylamino)thiourea
SMILESO=C(CCC1CCCCC1)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H22ClN3OS/c17-13-7-9-14(10-8-13)18-16(22)20-19-15(21)11-6-12-4-2-1-3-5-12/h7-10,12H,1-6,11H2,(H,19,21)(H2,18,20,22)
InChIKeyQQESBXGQGKPBGY-UHFFFAOYSA-N
XLogP4.02
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.89
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

1-[[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(4-fluorophenyl)thiourea
CID 916016
1-Benzamido-3-(4-chlorophenyl)thiourea
CID 5202474
2-(cyclohexylcarbonyl)-N-phenylhydrazinecarbothioamide
CID 3135493
N-{[(3-chlorophenyl)amino]carbonylamino}-3-phenylpropanamide
CID 5238384
N-{[(3-chloro-2-methylphenyl)amino]carbonylamino}-3-phenylpropanamide
CID 24819047
N-({[(3-chlorophenyl)amino]thioxomethyl}amino)benzamide
CID 24819125
N-(3-chlorophenyl)-2-(phenylacetyl)hydrazinecarboxamide
CID 841948
N-{[(2-chlorophenyl)carbamothioyl]amino}cyclopropanecarboxamide
CID 717997
N-phenyl-2-(phenylacetyl)hydrazinecarbothioamide
CID 722757
N-(((4-chlorophenyl)carbamothioyl)amino)-2-phenylacetamide
CID 848934
N-(3,4-dichlorophenyl)-2-(phenylacetyl)hydrazinecarboxamide
CID 1581164
2-(2-chlorobenzoyl)-N-(2-ethylphenyl)hydrazinecarbothioamide
CID 2207717

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(3-cyclohexylpropanoylamino)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(3-cyclohexylpropanoylamino)thiourea (CID 9469209) is 1-(4-chlorophenyl)-3-(3-cyclohexylpropanoylamino)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(3-cyclohexylpropanoylamino)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(3-cyclohexylpropanoylamino)thiourea is O=C(CCC1CCCCC1)NNC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(3-cyclohexylpropanoylamino)thiourea?
The InChIKey is QQESBXGQGKPBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3OS/c17-13-7-9-14(10-8-13)18-16(22)20-19-15(21)11-6-12-4-2-1-3-5-12/h7-10,12H,1-6,11H2,(H,19,21)(H2,18,20,22).
What are the key properties of 1-(4-chlorophenyl)-3-(3-cyclohexylpropanoylamino)thiourea?
1-(4-chlorophenyl)-3-(3-cyclohexylpropanoylamino)thiourea has a molecular weight of 339.89 g/mol, XLogP of 4.02, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(3-cyclohexylpropanoylamino)thiourea is sourced from PubChem (CID 9469209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).