N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-ylbenzamide

C17H17ClN2OS — CID 883458

IUPACN-[(3-chlorophenyl)carbamothioyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H17ClN2OS/c1-11(2)12-6-8-13(9-7-12)16(21)20-17(22)19-15-5-3-4-14(18)10-15/h3-11H,1-2H3,(H2,19,20,21,22)
InChIKeyYCWDPKJSEMCCIJ-UHFFFAOYSA-N
MW332.86 g/mol
LogP4.59
Rot. Bonds3

About N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-ylbenzamide

N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-ylbenzamide (PubChem CID 883458) has the molecular formula C17H17ClN2OS and a molecular weight of 332.86 g/mol. Its IUPAC name is N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)carbamothioyl]-4-propan-2-ylbenzamide
PubChem CID883458
Molecular FormulaC17H17ClN2OS
Molecular Weight332.86 g/mol
Exact Mass332.08
IUPAC NameN-[(3-chlorophenyl)carbamothioyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H17ClN2OS/c1-11(2)12-6-8-13(9-7-12)16(21)20-17(22)19-15-5-3-4-14(18)10-15/h3-11H,1-2H3,(H2,19,20,21,22)
InChIKeyYCWDPKJSEMCCIJ-UHFFFAOYSA-N
XLogP4.59
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 54.59
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

N-(3-chlorophenyl)-4-propan-2-ylbenzamide
CID 1406456
N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177808
N-[(4-acetamidophenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 17177592
N-[(3-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide
CID 1344751
N-[3-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17103113
3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-methylbenzamide
CID 3376205
3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17355660
N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17231715
N-[(4-aminophenyl)carbamothioyl]-4-propan-2-ylbenzamide;hydrochloride
CID 88531052
N-[(3-heptoxyphenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 17177790
3-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 2279775
N'-(3-chlorophenyl)-N-(4-propan-2-ylphenyl)oxamide
CID 44996296

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-ylbenzamide (CID 883458) is N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-ylbenzamide?
The InChIKey is YCWDPKJSEMCCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2OS/c1-11(2)12-6-8-13(9-7-12)16(21)20-17(22)19-15-5-3-4-14(18)10-15/h3-11H,1-2H3,(H2,19,20,21,22).
What are the key properties of N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-ylbenzamide?
N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-ylbenzamide has a molecular weight of 332.86 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 883458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).