N-[(3-acetylphenyl)carbamothioyl]-5-chloro-2-methoxybenzamide

C17H15ClN2O3S — CID 1227606

IUPACN-[(3-acetylphenyl)carbamothioyl]-5-chloro-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NC(=S)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C17H15ClN2O3S/c1-10(21)11-4-3-5-13(8-11)19-17(24)20-16(22)14-9-12(18)6-7-15(14)23-2/h3-9H,1-2H3,(H2,19,20,22,24)
InChIKeyUFMJUPPJGWSYDX-UHFFFAOYSA-N
MW362.84 g/mol
LogP3.68
Rot. Bonds4

About N-[(3-acetylphenyl)carbamothioyl]-5-chloro-2-methoxybenzamide

N-[(3-acetylphenyl)carbamothioyl]-5-chloro-2-methoxybenzamide (PubChem CID 1227606) has the molecular formula C17H15ClN2O3S and a molecular weight of 362.84 g/mol. Its IUPAC name is N-[(3-acetylphenyl)carbamothioyl]-5-chloro-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(3-acetylphenyl)carbamothioyl]-5-chloro-2-methoxybenzamide
PubChem CID1227606
Molecular FormulaC17H15ClN2O3S
Molecular Weight362.84 g/mol
Exact Mass362.05
IUPAC NameN-[(3-acetylphenyl)carbamothioyl]-5-chloro-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NC(=S)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C17H15ClN2O3S/c1-10(21)11-4-3-5-13(8-11)19-17(24)20-16(22)14-9-12(18)6-7-15(14)23-2/h3-9H,1-2H3,(H2,19,20,22,24)
InChIKeyUFMJUPPJGWSYDX-UHFFFAOYSA-N
XLogP3.68
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[(3,5-dimethylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1121132
N-[(3-acetylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 2279251
3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 1326744
N-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 23100463
5-chloro-2-methoxy-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1143892
5-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17232156
N-[(3-acetylphenyl)carbamothioyl]-3,5-dimethoxybenzamide
CID 1209253
5-chloro-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1333237
5-bromo-N-[[3-(ethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17230990
N-[(3-acetylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 1139342
5-chloro-N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-2-methoxybenzamide
CID 3362887
1-(3-acetylphenyl)-3-(5-chloro-2,4-dimethoxyphenyl)thiourea
CID 2206703

Frequently Asked Questions

What is the IUPAC name of N-[(3-acetylphenyl)carbamothioyl]-5-chloro-2-methoxybenzamide?
The IUPAC name of N-[(3-acetylphenyl)carbamothioyl]-5-chloro-2-methoxybenzamide (CID 1227606) is N-[(3-acetylphenyl)carbamothioyl]-5-chloro-2-methoxybenzamide.
What is the SMILES notation for N-[(3-acetylphenyl)carbamothioyl]-5-chloro-2-methoxybenzamide?
The canonical SMILES for N-[(3-acetylphenyl)carbamothioyl]-5-chloro-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cccc(C(C)=O)c1.
What is the InChIKey of N-[(3-acetylphenyl)carbamothioyl]-5-chloro-2-methoxybenzamide?
The InChIKey is UFMJUPPJGWSYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3S/c1-10(21)11-4-3-5-13(8-11)19-17(24)20-16(22)14-9-12(18)6-7-15(14)23-2/h3-9H,1-2H3,(H2,19,20,22,24).
What are the key properties of N-[(3-acetylphenyl)carbamothioyl]-5-chloro-2-methoxybenzamide?
N-[(3-acetylphenyl)carbamothioyl]-5-chloro-2-methoxybenzamide has a molecular weight of 362.84 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetylphenyl)carbamothioyl]-5-chloro-2-methoxybenzamide is sourced from PubChem (CID 1227606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).