N-[(3-acetamido-4-methylphenyl)carbamothioyl]-4-methylbenzamide

C18H19N3O2S — CID 54777506

IUPACN-[(3-acetamido-4-methylphenyl)carbamothioyl]-4-methylbenzamide
SMILESCC(=O)Nc1cc(NC(=S)NC(=O)c2ccc(C)cc2)ccc1C
InChIInChI=1S/C18H19N3O2S/c1-11-4-7-14(8-5-11)17(23)21-18(24)20-15-9-6-12(2)16(10-15)19-13(3)22/h4-10H,1-3H3,(H,19,22)(H2,20,21,23,24)
InChIKeyFKAVCBAZVOJSLT-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.39
Rot. Bonds3

About N-[(3-acetamido-4-methylphenyl)carbamothioyl]-4-methylbenzamide

N-[(3-acetamido-4-methylphenyl)carbamothioyl]-4-methylbenzamide (PubChem CID 54777506) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is N-[(3-acetamido-4-methylphenyl)carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(3-acetamido-4-methylphenyl)carbamothioyl]-4-methylbenzamide
PubChem CID54777506
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC NameN-[(3-acetamido-4-methylphenyl)carbamothioyl]-4-methylbenzamide
SMILESCC(=O)Nc1cc(NC(=S)NC(=O)c2ccc(C)cc2)ccc1C
InChIInChI=1S/C18H19N3O2S/c1-11-4-7-14(8-5-11)17(23)21-18(24)20-15-9-6-12(2)16(10-15)19-13(3)22/h4-10H,1-3H3,(H,19,22)(H2,20,21,23,24)
InChIKeyFKAVCBAZVOJSLT-UHFFFAOYSA-N
XLogP3.39
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide
CID 54777401
N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide
CID 54777465
4-methyl-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 2198865
N-[(4-hydroxyphenyl)carbamothioyl]-4-methylbenzamide
CID 909226
4-chloro-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 875189
4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 1338111
N-[(4-carbamoylphenyl)carbamothioyl]-4-methylbenzamide
CID 909235
N-[(4-aminophenyl)carbamothioyl]-4-methylbenzamide
CID 87562968
4-methyl-N-[(4-methylbenzoyl)carbamothioyl]benzamide
CID 22071974
methyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 54777427
4-butoxy-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46761468
4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 1306540

Frequently Asked Questions

What is the IUPAC name of N-[(3-acetamido-4-methylphenyl)carbamothioyl]-4-methylbenzamide?
The IUPAC name of N-[(3-acetamido-4-methylphenyl)carbamothioyl]-4-methylbenzamide (CID 54777506) is N-[(3-acetamido-4-methylphenyl)carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[(3-acetamido-4-methylphenyl)carbamothioyl]-4-methylbenzamide?
The canonical SMILES for N-[(3-acetamido-4-methylphenyl)carbamothioyl]-4-methylbenzamide is CC(=O)Nc1cc(NC(=S)NC(=O)c2ccc(C)cc2)ccc1C.
What is the InChIKey of N-[(3-acetamido-4-methylphenyl)carbamothioyl]-4-methylbenzamide?
The InChIKey is FKAVCBAZVOJSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-11-4-7-14(8-5-11)17(23)21-18(24)20-15-9-6-12(2)16(10-15)19-13(3)22/h4-10H,1-3H3,(H,19,22)(H2,20,21,23,24).
What are the key properties of N-[(3-acetamido-4-methylphenyl)carbamothioyl]-4-methylbenzamide?
N-[(3-acetamido-4-methylphenyl)carbamothioyl]-4-methylbenzamide has a molecular weight of 341.44 g/mol, XLogP of 3.39, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetamido-4-methylphenyl)carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 54777506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).