N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-nitrobenzamide

C14H9ClN4O5S — CID 4925398

IUPACN-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H9ClN4O5S/c15-10-7-8(18(21)22)5-6-11(10)16-14(25)17-13(20)9-3-1-2-4-12(9)19(23)24/h1-7H,(H2,16,17,20,25)
InChIKeyDMTMHRDIZAMNLN-UHFFFAOYSA-N
MW380.77 g/mol
LogP3.28
Rot. Bonds4

About N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-nitrobenzamide

N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-nitrobenzamide (PubChem CID 4925398) has the molecular formula C14H9ClN4O5S and a molecular weight of 380.77 g/mol. Its IUPAC name is N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-nitrobenzamide
PubChem CID4925398
Molecular FormulaC14H9ClN4O5S
Molecular Weight380.77 g/mol
Exact Mass380.00
IUPAC NameN-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H9ClN4O5S/c15-10-7-8(18(21)22)5-6-11(10)16-14(25)17-13(20)9-3-1-2-4-12(9)19(23)24/h1-7H,(H2,16,17,20,25)
InChIKeyDMTMHRDIZAMNLN-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'}

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Related Compounds

N-[(2,4-dichlorophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide
CID 1344873
2-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2190152
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 5197622
2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504567
3-chloro-N-[(2-chloro-4-nitrophenyl)carbamothioyl]benzamide
CID 2897520
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942754
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 54787044
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 2897777
N-[(2-bromophenyl)carbamothioyl]-2-nitrobenzamide
CID 2207930
2-chloro-4-[(2-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2297065
N-[(2,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
CID 3382172
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide
CID 22776906

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-nitrobenzamide?
The IUPAC name of N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-nitrobenzamide (CID 4925398) is N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-nitrobenzamide.
What is the SMILES notation for N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-nitrobenzamide?
The canonical SMILES for N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-nitrobenzamide is O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-nitrobenzamide?
The InChIKey is DMTMHRDIZAMNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O5S/c15-10-7-8(18(21)22)5-6-11(10)16-14(25)17-13(20)9-3-1-2-4-12(9)19(23)24/h1-7H,(H2,16,17,20,25).
What are the key properties of N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-nitrobenzamide?
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-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-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-nitrobenzamide is sourced from PubChem (CID 4925398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).