2-[(4-chlorophenyl)carbamothioyl-methylamino]-N-(4-methylphenyl)acetamide

C17H18ClN3OS — CID 8742338

IUPAC2-[(4-chlorophenyl)carbamothioyl-methylamino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)C(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H18ClN3OS/c1-12-3-7-14(8-4-12)19-16(22)11-21(2)17(23)20-15-9-5-13(18)6-10-15/h3-10H,11H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyQXSKDPIJUPMUFA-UHFFFAOYSA-N
MW347.87 g/mol
LogP3.92
Rot. Bonds4

About 2-[(4-chlorophenyl)carbamothioyl-methylamino]-N-(4-methylphenyl)acetamide

2-[(4-chlorophenyl)carbamothioyl-methylamino]-N-(4-methylphenyl)acetamide (PubChem CID 8742338) has the molecular formula C17H18ClN3OS and a molecular weight of 347.87 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamothioyl-methylamino]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)carbamothioyl-methylamino]-N-(4-methylphenyl)acetamide
PubChem CID8742338
Molecular FormulaC17H18ClN3OS
Molecular Weight347.87 g/mol
Exact Mass347.09
IUPAC Name2-[(4-chlorophenyl)carbamothioyl-methylamino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)C(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H18ClN3OS/c1-12-3-7-14(8-4-12)19-16(22)11-21(2)17(23)20-15-9-5-13(18)6-10-15/h3-10H,11H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyQXSKDPIJUPMUFA-UHFFFAOYSA-N
XLogP3.92
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 53.92
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-[(4-chlorophenyl)methyl]-1-methyl-3-(4-methylphenyl)thiourea
CID 8682387
2-[(2,3-dimethylphenyl)carbamothioyl-methylamino]-N-(4-methylphenyl)acetamide
CID 7943944
N-[2-(4-chloroanilino)-2-oxoethyl]-N,2,4-trimethylbenzamide
CID 2454779
2-[(3,4-dichlorophenyl)carbamoyl-methylamino]-N-(4-methylphenyl)acetamide
CID 27869715
4-chloro-N-[3-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-3-oxopropyl]benzamide
CID 9494370
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2487559
2-[methyl-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]amino]-N-(4-methylphenyl)acetamide
CID 40696364
2-(3,4-dichlorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
CID 2672755
3,6-dichloro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]pyridine-2-carboxamide
CID 26772614
2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-methylphenyl)acetamide
CID 8742483
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]cyclopentanecarboxamide
CID 2672753
3-chloro-N-[2-(4-chloroanilino)-2-oxoethyl]-N,2,2-trimethylpropanamide
CID 63679192

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)carbamothioyl-methylamino]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[(4-chlorophenyl)carbamothioyl-methylamino]-N-(4-methylphenyl)acetamide (CID 8742338) is 2-[(4-chlorophenyl)carbamothioyl-methylamino]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)carbamothioyl-methylamino]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)carbamothioyl-methylamino]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN(C)C(=S)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)carbamothioyl-methylamino]-N-(4-methylphenyl)acetamide?
The InChIKey is QXSKDPIJUPMUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3OS/c1-12-3-7-14(8-4-12)19-16(22)11-21(2)17(23)20-15-9-5-13(18)6-10-15/h3-10H,11H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of 2-[(4-chlorophenyl)carbamothioyl-methylamino]-N-(4-methylphenyl)acetamide?
2-[(4-chlorophenyl)carbamothioyl-methylamino]-N-(4-methylphenyl)acetamide has a molecular weight of 347.87 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)carbamothioyl-methylamino]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 8742338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).