2-[(4-chlorophenyl)carbamothioylamino]-N-phenylacetamide

C15H14ClN3OS — CID 87893882

IUPAC2-[(4-chlorophenyl)carbamothioylamino]-N-phenylacetamide
SMILESO=C(CNC(=S)Nc1ccc(Cl)cc1)Nc1ccccc1
InChIInChI=1S/C15H14ClN3OS/c16-11-6-8-13(9-7-11)19-15(21)17-10-14(20)18-12-4-2-1-3-5-12/h1-9H,10H2,(H,18,20)(H2,17,19,21)
InChIKeyHSSUSNMENLSLMF-UHFFFAOYSA-N
MW319.82 g/mol
LogP3.27
Rot. Bonds4

About 2-[(4-chlorophenyl)carbamothioylamino]-N-phenylacetamide

2-[(4-chlorophenyl)carbamothioylamino]-N-phenylacetamide (PubChem CID 87893882) has the molecular formula C15H14ClN3OS and a molecular weight of 319.82 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamothioylamino]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)carbamothioylamino]-N-phenylacetamide
PubChem CID87893882
Molecular FormulaC15H14ClN3OS
Molecular Weight319.82 g/mol
Exact Mass319.05
IUPAC Name2-[(4-chlorophenyl)carbamothioylamino]-N-phenylacetamide
SMILESO=C(CNC(=S)Nc1ccc(Cl)cc1)Nc1ccccc1
InChIInChI=1S/C15H14ClN3OS/c16-11-6-8-13(9-7-11)19-15(21)17-10-14(20)18-12-4-2-1-3-5-12/h1-9H,10H2,(H,18,20)(H2,17,19,21)
InChIKeyHSSUSNMENLSLMF-UHFFFAOYSA-N
XLogP3.27
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(phenylcarbamothioylamino)acetic acid
CID 3000722
2-[2-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 4096018
2-[2-(4-chloroanilino)-2-oxoethoxy]-N-phenylacetamide
CID 35270563
2-(benzylcarbamothioylamino)-N-(3,4-difluorophenyl)acetamide
CID 8771439
2-[(4-chlorophenyl)methylsulfonylamino]-N-phenylacetamide
CID 51711268
N-[2-(4-chloroanilino)-2-oxoethyl]-3-phenoxypropanamide
CID 112997910
N-[2-(4-chloroanilino)-2-oxoethyl]-2-(2-phenylethyl)benzamide
CID 52741879
N-[4-(4-chloroanilino)phenyl]-2-phenylacetamide
CID 112987026
N-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(4-chlorophenyl)acetamide
CID 112999737
N-[2-(4-chloroanilino)-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 112997921
1-(aminomethyl)-3-(4-chlorophenyl)thiourea
CID 57365425
2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-(2,6-dimethylphenyl)acetamide
CID 8790864

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)carbamothioylamino]-N-phenylacetamide?
The IUPAC name of 2-[(4-chlorophenyl)carbamothioylamino]-N-phenylacetamide (CID 87893882) is 2-[(4-chlorophenyl)carbamothioylamino]-N-phenylacetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)carbamothioylamino]-N-phenylacetamide?
The canonical SMILES for 2-[(4-chlorophenyl)carbamothioylamino]-N-phenylacetamide is O=C(CNC(=S)Nc1ccc(Cl)cc1)Nc1ccccc1.
What is the InChIKey of 2-[(4-chlorophenyl)carbamothioylamino]-N-phenylacetamide?
The InChIKey is HSSUSNMENLSLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3OS/c16-11-6-8-13(9-7-11)19-15(21)17-10-14(20)18-12-4-2-1-3-5-12/h1-9H,10H2,(H,18,20)(H2,17,19,21).
What are the key properties of 2-[(4-chlorophenyl)carbamothioylamino]-N-phenylacetamide?
2-[(4-chlorophenyl)carbamothioylamino]-N-phenylacetamide has a molecular weight of 319.82 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)carbamothioylamino]-N-phenylacetamide is sourced from PubChem (CID 87893882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).