N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-nitrobenzamide

C14H9ClN4O5S — CID 3476047

IUPACN-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9ClN4O5S/c15-11-6-3-9(7-12(11)19(23)24)16-14(25)17-13(20)8-1-4-10(5-2-8)18(21)22/h1-7H,(H2,16,17,20,25)
InChIKeyHEMKRSDTOLCGCW-UHFFFAOYSA-N
MW380.77 g/mol
LogP3.28
Rot. Bonds4

About N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-nitrobenzamide

N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-nitrobenzamide (PubChem CID 3476047) has the molecular formula C14H9ClN4O5S and a molecular weight of 380.77 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-nitrobenzamide
PubChem CID3476047
Molecular FormulaC14H9ClN4O5S
Molecular Weight380.77 g/mol
Exact Mass380.00
IUPAC NameN-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9ClN4O5S/c15-11-6-3-9(7-12(11)19(23)24)16-14(25)17-13(20)8-1-4-10(5-2-8)18(21)22/h1-7H,(H2,16,17,20,25)
InChIKeyHEMKRSDTOLCGCW-UHFFFAOYSA-N
XLogP3.28
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.77
LogP ≤ 53.28
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'}

Analyze N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 702118
N-[(4-acetamidophenyl)carbamothioyl]-4-chloro-3-nitrobenzamide
CID 5153706
N-[(3,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
CID 3337452
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4948937
N-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide
CID 3470805
N-[[4-(hydrazinecarbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
CID 10043987
4-chloro-3-nitro-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 5209056
4-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4505821
N-[4-(acetylcarbamothioylamino)phenyl]-4-chloro-3-nitrobenzamide
CID 5230072
4-methyl-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 2198865
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5219209
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339283

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-nitrobenzamide?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-nitrobenzamide (CID 3476047) is N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-nitrobenzamide.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-nitrobenzamide?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-nitrobenzamide is O=C(NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-nitrobenzamide?
The InChIKey is HEMKRSDTOLCGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O5S/c15-11-6-3-9(7-12(11)19(23)24)16-14(25)17-13(20)8-1-4-10(5-2-8)18(21)22/h1-7H,(H2,16,17,20,25).
What are the key properties of N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-nitrobenzamide?
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-nitrobenzamide has a molecular weight of 380.77 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-nitrobenzamide is sourced from PubChem (CID 3476047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).