1-(4-chlorophenyl)-3-[(2-phenylacetyl)amino]thiourea

C15H14ClN3OS — CID 848934

IUPAC1-(4-chlorophenyl)-3-[(2-phenylacetyl)amino]thiourea
SMILESO=C(Cc1ccccc1)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H14ClN3OS/c16-12-6-8-13(9-7-12)17-15(21)19-18-14(20)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,20)(H2,17,19,21)
InChIKeyFIRNVVDFFZQLAX-UHFFFAOYSA-N
MW319.82 g/mol
LogP2.90
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[(2-phenylacetyl)amino]thiourea

1-(4-chlorophenyl)-3-[(2-phenylacetyl)amino]thiourea (PubChem CID 848934) has the molecular formula C15H14ClN3OS and a molecular weight of 319.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(2-phenylacetyl)amino]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(2-phenylacetyl)amino]thiourea
PubChem CID848934
Molecular FormulaC15H14ClN3OS
Molecular Weight319.82 g/mol
Exact Mass319.05
IUPAC Name1-(4-chlorophenyl)-3-[(2-phenylacetyl)amino]thiourea
SMILESO=C(Cc1ccccc1)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H14ClN3OS/c16-12-6-8-13(9-7-12)17-15(21)19-18-14(20)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,20)(H2,17,19,21)
InChIKeyFIRNVVDFFZQLAX-UHFFFAOYSA-N
XLogP2.90
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 52.90
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

N-(((4-Chlorophenyl)amino)thioxomethyl)benzamide
CID 701011
1-Benzoyl-4-phenyl-3-thiosemicarbazide
CID 735919
1-Benzamido-3-(4-chlorophenyl)thiourea
CID 5202474
1-[(2-Chlorobenzoyl)amino]-3-(2-chlorophenyl)thiourea
CID 24819610
2-(cyclohexylcarbonyl)-N-phenylhydrazinecarbothioamide
CID 3135493
2-(4-chlorophenyl)-N-[(2-methylphenyl)carbamothioyl]acetamide
CID 3142664
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-phenyl-2-(phenylacetyl)hydrazinecarbothioamide
CID 722757
2-[(4-bromophenyl)acetyl]-N-(4-chlorophenyl)hydrazinecarboxamide
CID 1014745

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(2-phenylacetyl)amino]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(2-phenylacetyl)amino]thiourea (CID 848934) is 1-(4-chlorophenyl)-3-[(2-phenylacetyl)amino]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(2-phenylacetyl)amino]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(2-phenylacetyl)amino]thiourea is O=C(Cc1ccccc1)NNC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(2-phenylacetyl)amino]thiourea?
The InChIKey is FIRNVVDFFZQLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3OS/c16-12-6-8-13(9-7-12)17-15(21)19-18-14(20)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,20)(H2,17,19,21).
What are the key properties of 1-(4-chlorophenyl)-3-[(2-phenylacetyl)amino]thiourea?
1-(4-chlorophenyl)-3-[(2-phenylacetyl)amino]thiourea has a molecular weight of 319.82 g/mol, XLogP of 2.90, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(2-phenylacetyl)amino]thiourea is sourced from PubChem (CID 848934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).