N-[4-(acetylcarbamothioylamino)phenyl]-2-methyl-3-nitrobenzamide

C17H16N4O4S — CID 5230071

IUPACN-[4-(acetylcarbamothioylamino)phenyl]-2-methyl-3-nitrobenzamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C17H16N4O4S/c1-10-14(4-3-5-15(10)21(24)25)16(23)19-12-6-8-13(9-7-12)20-17(26)18-11(2)22/h3-9H,1-2H3,(H,19,23)(H2,18,20,22,26)
InChIKeyLICPABXSKJAFRE-UHFFFAOYSA-N
MW372.41 g/mol
LogP2.99
Rot. Bonds4

About N-[4-(acetylcarbamothioylamino)phenyl]-2-methyl-3-nitrobenzamide

N-[4-(acetylcarbamothioylamino)phenyl]-2-methyl-3-nitrobenzamide (PubChem CID 5230071) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is N-[4-(acetylcarbamothioylamino)phenyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(acetylcarbamothioylamino)phenyl]-2-methyl-3-nitrobenzamide
PubChem CID5230071
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC NameN-[4-(acetylcarbamothioylamino)phenyl]-2-methyl-3-nitrobenzamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C17H16N4O4S/c1-10-14(4-3-5-15(10)21(24)25)16(23)19-12-6-8-13(9-7-12)20-17(26)18-11(2)22/h3-9H,1-2H3,(H,19,23)(H2,18,20,22,26)
InChIKeyLICPABXSKJAFRE-UHFFFAOYSA-N
XLogP2.99
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
N-[(4-bromophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide
CID 1345056
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
2-methyl-N-(4-methylsulfanylphenyl)-3-nitrobenzamide
CID 42369775
N-[4-[acetyl(methyl)amino]phenyl]-2-methyl-3-nitrobenzamide
CID 884405
N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide
CID 5187625
N-[4-(acetylcarbamothioylamino)phenyl]-2-methylbenzamide
CID 961064
N-[4-[(2-methyl-3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17115643
N-[4-(acetylcarbamothioylamino)phenyl]-3-methyl-4-nitrobenzamide
CID 5230068
2-methyl-3-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 960700
N-[4-[(2R)-butan-2-yl]phenyl]-2-methyl-3-nitrobenzamide
CID 1083362
propan-2-yl 4-[(2-methyl-3-nitrobenzoyl)amino]benzoate
CID 17358306

Frequently Asked Questions

What is the IUPAC name of N-[4-(acetylcarbamothioylamino)phenyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[4-(acetylcarbamothioylamino)phenyl]-2-methyl-3-nitrobenzamide (CID 5230071) is N-[4-(acetylcarbamothioylamino)phenyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[4-(acetylcarbamothioylamino)phenyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[4-(acetylcarbamothioylamino)phenyl]-2-methyl-3-nitrobenzamide is CC(=O)NC(=S)Nc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1.
What is the InChIKey of N-[4-(acetylcarbamothioylamino)phenyl]-2-methyl-3-nitrobenzamide?
The InChIKey is LICPABXSKJAFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-10-14(4-3-5-15(10)21(24)25)16(23)19-12-6-8-13(9-7-12)20-17(26)18-11(2)22/h3-9H,1-2H3,(H,19,23)(H2,18,20,22,26).
What are the key properties of N-[4-(acetylcarbamothioylamino)phenyl]-2-methyl-3-nitrobenzamide?
N-[4-(acetylcarbamothioylamino)phenyl]-2-methyl-3-nitrobenzamide has a molecular weight of 372.41 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acetylcarbamothioylamino)phenyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 5230071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).