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

C16H13ClN4O4S — CID 5230072

IUPACN-[4-(acetylcarbamothioylamino)phenyl]-4-chloro-3-nitrobenzamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H13ClN4O4S/c1-9(22)18-16(26)20-12-5-3-11(4-6-12)19-15(23)10-2-7-13(17)14(8-10)21(24)25/h2-8H,1H3,(H,19,23)(H2,18,20,22,26)
InChIKeyCELYTIVXIJEQSX-UHFFFAOYSA-N
MW392.82 g/mol
LogP3.33
Rot. Bonds4

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

N-[4-(acetylcarbamothioylamino)phenyl]-4-chloro-3-nitrobenzamide (PubChem CID 5230072) has the molecular formula C16H13ClN4O4S and a molecular weight of 392.82 g/mol. Its IUPAC name is N-[4-(acetylcarbamothioylamino)phenyl]-4-chloro-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(acetylcarbamothioylamino)phenyl]-4-chloro-3-nitrobenzamide
PubChem CID5230072
Molecular FormulaC16H13ClN4O4S
Molecular Weight392.82 g/mol
Exact Mass392.03
IUPAC NameN-[4-(acetylcarbamothioylamino)phenyl]-4-chloro-3-nitrobenzamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H13ClN4O4S/c1-9(22)18-16(26)20-12-5-3-11(4-6-12)19-15(23)10-2-7-13(17)14(8-10)21(24)25/h2-8H,1H3,(H,19,23)(H2,18,20,22,26)
InChIKeyCELYTIVXIJEQSX-UHFFFAOYSA-N
XLogP3.33
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 53.33
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-acetamidophenyl)carbamothioyl]-4-chloro-3-nitrobenzamide
CID 5153706
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
N-[4-(acetylcarbamothioylamino)phenyl]-3-methyl-4-nitrobenzamide
CID 5230068
4-chloro-3-nitro-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 5209056
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide
CID 17111352
4-chloro-N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
CID 874387
4-chloro-N-[4-[[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3385354
4-chloro-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
CID 2119680
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-nitrobenzamide
CID 3476047
4-chloro-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 956247
N-(5-acetamido-2-methoxyphenyl)-4-chloro-3-nitrobenzamide
CID 26243257
4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 5153892

Frequently Asked Questions

What is the IUPAC name of N-[4-(acetylcarbamothioylamino)phenyl]-4-chloro-3-nitrobenzamide?
The IUPAC name of N-[4-(acetylcarbamothioylamino)phenyl]-4-chloro-3-nitrobenzamide (CID 5230072) is N-[4-(acetylcarbamothioylamino)phenyl]-4-chloro-3-nitrobenzamide.
What is the SMILES notation for N-[4-(acetylcarbamothioylamino)phenyl]-4-chloro-3-nitrobenzamide?
The canonical SMILES for N-[4-(acetylcarbamothioylamino)phenyl]-4-chloro-3-nitrobenzamide is CC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[4-(acetylcarbamothioylamino)phenyl]-4-chloro-3-nitrobenzamide?
The InChIKey is CELYTIVXIJEQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O4S/c1-9(22)18-16(26)20-12-5-3-11(4-6-12)19-15(23)10-2-7-13(17)14(8-10)21(24)25/h2-8H,1H3,(H,19,23)(H2,18,20,22,26).
What are the key properties of N-[4-(acetylcarbamothioylamino)phenyl]-4-chloro-3-nitrobenzamide?
N-[4-(acetylcarbamothioylamino)phenyl]-4-chloro-3-nitrobenzamide has a molecular weight of 392.82 g/mol, XLogP of 3.33, 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]-4-chloro-3-nitrobenzamide is sourced from PubChem (CID 5230072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).