N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-nitrobenzamide

C21H14ClN5O3S — CID 2977840

IUPACN-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-nitrobenzamide
SMILESO=C(NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H14ClN5O3S/c22-14-10-9-12(19-23-15-6-2-3-7-16(15)24-19)11-17(14)25-21(31)26-20(28)13-5-1-4-8-18(13)27(29)30/h1-11H,(H,23,24)(H2,25,26,28,31)
InChIKeyCQCQLHPHDSYHOJ-UHFFFAOYSA-N
MW451.90 g/mol
LogP4.92
Rot. Bonds4

About N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-nitrobenzamide

N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-nitrobenzamide (PubChem CID 2977840) has the molecular formula C21H14ClN5O3S and a molecular weight of 451.90 g/mol. Its IUPAC name is N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-nitrobenzamide
PubChem CID2977840
Molecular FormulaC21H14ClN5O3S
Molecular Weight451.90 g/mol
Exact Mass451.05
IUPAC NameN-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-nitrobenzamide
SMILESO=C(NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H14ClN5O3S/c22-14-10-9-12(19-23-15-6-2-3-7-16(15)24-19)11-17(14)25-21(31)26-20(28)13-5-1-4-8-18(13)27(29)30/h1-11H,(H,23,24)(H2,25,26,28,31)
InChIKeyCQCQLHPHDSYHOJ-UHFFFAOYSA-N
XLogP4.92
TPSA112.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.90
LogP ≤ 54.92
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-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-2-nitrobenzamide
CID 17093072
N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-bromo-2-methoxybenzamide
CID 17114829
N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-ethylbenzamide
CID 22780202
N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 17104325
N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 17092966
N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17114836
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 54787044
N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 17104294
N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-2,2,2-trifluoroacetamide
CID 17334874
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-nitrobenzamide
CID 4925398
N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-2,2-dimethylpropanamide
CID 17100751
N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-2-methylpropanamide;hydrochloride
CID 146052786

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-nitrobenzamide?
The IUPAC name of N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-nitrobenzamide (CID 2977840) is N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-nitrobenzamide.
What is the SMILES notation for N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-nitrobenzamide?
The canonical SMILES for N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-nitrobenzamide is O=C(NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-nitrobenzamide?
The InChIKey is CQCQLHPHDSYHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5O3S/c22-14-10-9-12(19-23-15-6-2-3-7-16(15)24-19)11-17(14)25-21(31)26-20(28)13-5-1-4-8-18(13)27(29)30/h1-11H,(H,23,24)(H2,25,26,28,31).
What are the key properties of N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-nitrobenzamide?
N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-nitrobenzamide has a molecular weight of 451.90 g/mol, XLogP of 4.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-nitrobenzamide is sourced from PubChem (CID 2977840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).