4-chloro-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]benzamide

C15H10Cl2N4O4S — CID 3555282

IUPAC4-chloro-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]benzamide
SMILESO=C(NNC(=S)NC(=O)c1ccc(Cl)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10Cl2N4O4S/c16-10-4-1-8(2-5-10)13(22)18-15(26)20-19-14(23)9-3-6-11(17)12(7-9)21(24)25/h1-7H,(H,19,23)(H2,18,20,22,26)
InChIKeyCEJPRGLWIUPVBW-UHFFFAOYSA-N
MW413.24 g/mol
LogP2.85
Rot. Bonds3

About 4-chloro-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]benzamide

4-chloro-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]benzamide (PubChem CID 3555282) has the molecular formula C15H10Cl2N4O4S and a molecular weight of 413.24 g/mol. Its IUPAC name is 4-chloro-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]benzamide
PubChem CID3555282
Molecular FormulaC15H10Cl2N4O4S
Molecular Weight413.24 g/mol
Exact Mass411.98
IUPAC Name4-chloro-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]benzamide
SMILESO=C(NNC(=S)NC(=O)c1ccc(Cl)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10Cl2N4O4S/c16-10-4-1-8(2-5-10)13(22)18-15(26)20-19-14(23)9-3-6-11(17)12(7-9)21(24)25/h1-7H,(H,19,23)(H2,18,20,22,26)
InChIKeyCEJPRGLWIUPVBW-UHFFFAOYSA-N
XLogP2.85
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.24
LogP ≤ 52.85
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

3-bromo-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-4-methoxybenzamide
CID 4502347
4-chloro-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide
CID 4922985
N-[(4-acetamidophenyl)carbamothioyl]-4-chloro-3-nitrobenzamide
CID 5153706
4-methyl-3-nitro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide
CID 3302859
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-nitrobenzamide
CID 3476047
1-[(4-chlorobenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea
CID 8668718
N'-(4-chlorobenzoyl)-4-(methylamino)-3-nitrobenzohydrazide
CID 9431711
4-chloro-3-nitro-N'-(3-nitrobenzoyl)benzohydrazide
CID 3381280
4-chloro-N-[1-(4-chlorophenyl)ethylideneamino]-3-nitrobenzamide
CID 3407766
N-[4-(acetylcarbamothioylamino)phenyl]-4-chloro-3-nitrobenzamide
CID 5230072
4-chloro-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-nitrobenzamide
CID 5153818
4-chloro-N'-(cyclohexanecarbonyl)-3-nitrobenzohydrazide
CID 3383684

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 4-chloro-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]benzamide (CID 3555282) is 4-chloro-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 4-chloro-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]benzamide is O=C(NNC(=S)NC(=O)c1ccc(Cl)cc1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is CEJPRGLWIUPVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N4O4S/c16-10-4-1-8(2-5-10)13(22)18-15(26)20-19-14(23)9-3-6-11(17)12(7-9)21(24)25/h1-7H,(H,19,23)(H2,18,20,22,26).
What are the key properties of 4-chloro-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]benzamide?
4-chloro-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 413.24 g/mol, XLogP of 2.85, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 3555282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).