N-[(3-acetylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide

C17H15N3O5S — CID 1139342

IUPACN-[(3-acetylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(C(C)=O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O5S/c1-10(21)11-4-3-5-13(8-11)18-17(26)19-16(22)12-6-7-15(25-2)14(9-12)20(23)24/h3-9H,1-2H3,(H2,18,19,22,26)
InChIKeyZKWAYHXCTNAVNJ-UHFFFAOYSA-N
MW373.39 g/mol
LogP2.93
Rot. Bonds5

About N-[(3-acetylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide

N-[(3-acetylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide (PubChem CID 1139342) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is N-[(3-acetylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-acetylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
PubChem CID1139342
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC NameN-[(3-acetylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(C(C)=O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O5S/c1-10(21)11-4-3-5-13(8-11)18-17(26)19-16(22)12-6-7-15(25-2)14(9-12)20(23)24/h3-9H,1-2H3,(H2,18,19,22,26)
InChIKeyZKWAYHXCTNAVNJ-UHFFFAOYSA-N
XLogP2.93
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 5034747
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 1139335
ethyl 4-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoate
CID 2278653
4-methoxy-3-nitro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1422346
N-[(3-acetylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 22778793
N-[(3-acetylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 2279251
4-methoxy-3-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 91673621
N-[3-(diethylcarbamoyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 26712704
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
N-[(3-acetylphenyl)carbamothioyl]-3,5-dimethoxybenzamide
CID 1209253
3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 2294763
(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
CID 70634064

Frequently Asked Questions

What is the IUPAC name of N-[(3-acetylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[(3-acetylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide (CID 1139342) is N-[(3-acetylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[(3-acetylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[(3-acetylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)NC(=S)Nc2cccc(C(C)=O)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(3-acetylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is ZKWAYHXCTNAVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S/c1-10(21)11-4-3-5-13(8-11)18-17(26)19-16(22)12-6-7-15(25-2)14(9-12)20(23)24/h3-9H,1-2H3,(H2,18,19,22,26).
What are the key properties of N-[(3-acetylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide?
N-[(3-acetylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 373.39 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 1139342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).