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

C17H16N4O4S — CID 5230068

IUPACN-[4-(acetylcarbamothioylamino)phenyl]-3-methyl-4-nitrobenzamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1
InChIInChI=1S/C17H16N4O4S/c1-10-9-12(3-8-15(10)21(24)25)16(23)19-13-4-6-14(7-5-13)20-17(26)18-11(2)22/h3-9H,1-2H3,(H,19,23)(H2,18,20,22,26)
InChIKeyUQQQYHXXLGVHCJ-UHFFFAOYSA-N
MW372.41 g/mol
LogP2.99
Rot. Bonds4

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

N-[4-(acetylcarbamothioylamino)phenyl]-3-methyl-4-nitrobenzamide (PubChem CID 5230068) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is N-[4-(acetylcarbamothioylamino)phenyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(acetylcarbamothioylamino)phenyl]-3-methyl-4-nitrobenzamide
PubChem CID5230068
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC NameN-[4-(acetylcarbamothioylamino)phenyl]-3-methyl-4-nitrobenzamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1
InChIInChI=1S/C17H16N4O4S/c1-10-9-12(3-8-15(10)21(24)25)16(23)19-13-4-6-14(7-5-13)20-17(26)18-11(2)22/h3-9H,1-2H3,(H,19,23)(H2,18,20,22,26)
InChIKeyUQQQYHXXLGVHCJ-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

N-[4-(acetylcarbamothioylamino)phenyl]-4-chloro-3-nitrobenzamide
CID 5230072
methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 5080605
1-(4-fluorophenyl)-3-[(3-methyl-4-nitrobenzoyl)amino]thiourea
CID 9469568
1-(4-chlorophenyl)-3-[(3-methyl-4-nitrobenzoyl)amino]thiourea
CID 9469143
1-[(3-methyl-4-nitrobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea
CID 8001046
N-(4-ethylphenyl)-3-methyl-4-nitrobenzamide
CID 4065155
N-[4-(4-chlorophenoxy)phenyl]-3-methyl-4-nitrobenzamide
CID 2279055
N-[4-(acetylcarbamothioylamino)phenyl]-2-methyl-3-nitrobenzamide
CID 5230071
N-(3,4-difluorophenyl)-3-methyl-4-nitrobenzamide
CID 786997
N-[(4-acetamidophenyl)carbamothioyl]-4-chloro-3-nitrobenzamide
CID 5153706
5-[(3-methyl-4-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 7278870
N-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 883147

Frequently Asked Questions

What is the IUPAC name of N-[4-(acetylcarbamothioylamino)phenyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[4-(acetylcarbamothioylamino)phenyl]-3-methyl-4-nitrobenzamide (CID 5230068) is N-[4-(acetylcarbamothioylamino)phenyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[4-(acetylcarbamothioylamino)phenyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[4-(acetylcarbamothioylamino)phenyl]-3-methyl-4-nitrobenzamide is CC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1.
What is the InChIKey of N-[4-(acetylcarbamothioylamino)phenyl]-3-methyl-4-nitrobenzamide?
The InChIKey is UQQQYHXXLGVHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-10-9-12(3-8-15(10)21(24)25)16(23)19-13-4-6-14(7-5-13)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]-3-methyl-4-nitrobenzamide?
N-[4-(acetylcarbamothioylamino)phenyl]-3-methyl-4-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]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 5230068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).