N-[(3-acetylphenyl)carbamothioyl]-3,5-dimethylbenzamide

C18H18N2O2S — CID 918692

IUPACN-[(3-acetylphenyl)carbamothioyl]-3,5-dimethylbenzamide
SMILESCC(=O)c1cccc(NC(=S)NC(=O)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C18H18N2O2S/c1-11-7-12(2)9-15(8-11)17(22)20-18(23)19-16-6-4-5-14(10-16)13(3)21/h4-10H,1-3H3,(H2,19,20,22,23)
InChIKeyFRMKPLIGLYDNPF-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.63
Rot. Bonds3

About N-[(3-acetylphenyl)carbamothioyl]-3,5-dimethylbenzamide

N-[(3-acetylphenyl)carbamothioyl]-3,5-dimethylbenzamide (PubChem CID 918692) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-[(3-acetylphenyl)carbamothioyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[(3-acetylphenyl)carbamothioyl]-3,5-dimethylbenzamide
PubChem CID918692
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC NameN-[(3-acetylphenyl)carbamothioyl]-3,5-dimethylbenzamide
SMILESCC(=O)c1cccc(NC(=S)NC(=O)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C18H18N2O2S/c1-11-7-12(2)9-15(8-11)17(22)20-18(23)19-16-6-4-5-14(10-16)13(3)21/h4-10H,1-3H3,(H2,19,20,22,23)
InChIKeyFRMKPLIGLYDNPF-UHFFFAOYSA-N
XLogP3.63
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetylphenyl)-3,5-dimethylbenzamide
CID 969392
N-[(3-acetylphenyl)carbamothioyl]-3,5-dimethoxybenzamide
CID 1209253
N-[(3-acetylphenyl)carbamothioyl]-4-fluorobenzamide
CID 2897228
N-[(3-acetylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 2279251
N-[(2,6-dihydroxyphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 90205274
N-(3-carbamothioylphenyl)-3,5-dimethylbenzamide
CID 24707336
N-[(4-chlorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918716
N-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide
CID 4530802
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918711
methyl 4-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate
CID 918694
3,5-dimethyl-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide
CID 918770
N-[(3-acetylphenyl)carbamothioyl]cyclopropanecarboxamide
CID 916714

Frequently Asked Questions

What is the IUPAC name of N-[(3-acetylphenyl)carbamothioyl]-3,5-dimethylbenzamide?
The IUPAC name of N-[(3-acetylphenyl)carbamothioyl]-3,5-dimethylbenzamide (CID 918692) is N-[(3-acetylphenyl)carbamothioyl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[(3-acetylphenyl)carbamothioyl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[(3-acetylphenyl)carbamothioyl]-3,5-dimethylbenzamide is CC(=O)c1cccc(NC(=S)NC(=O)c2cc(C)cc(C)c2)c1.
What is the InChIKey of N-[(3-acetylphenyl)carbamothioyl]-3,5-dimethylbenzamide?
The InChIKey is FRMKPLIGLYDNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-11-7-12(2)9-15(8-11)17(22)20-18(23)19-16-6-4-5-14(10-16)13(3)21/h4-10H,1-3H3,(H2,19,20,22,23).
What are the key properties of N-[(3-acetylphenyl)carbamothioyl]-3,5-dimethylbenzamide?
N-[(3-acetylphenyl)carbamothioyl]-3,5-dimethylbenzamide has a molecular weight of 326.42 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetylphenyl)carbamothioyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 918692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).