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

C23H15ClN4O2S — CID 17104325

IUPACN-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl)c1cc2ccccc2o1
InChIInChI=1S/C23H15ClN4O2S/c24-15-10-9-14(21-25-16-6-2-3-7-17(16)26-21)11-18(15)27-23(31)28-22(29)20-12-13-5-1-4-8-19(13)30-20/h1-12H,(H,25,26)(H2,27,28,29,31)
InChIKeyFBFQLPMEQCNMDW-UHFFFAOYSA-N
MW446.92 g/mol
LogP5.76
Rot. Bonds3

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

N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide (PubChem CID 17104325) has the molecular formula C23H15ClN4O2S and a molecular weight of 446.92 g/mol. Its IUPAC name is N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide
PubChem CID17104325
Molecular FormulaC23H15ClN4O2S
Molecular Weight446.92 g/mol
Exact Mass446.06
IUPAC NameN-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl)c1cc2ccccc2o1
InChIInChI=1S/C23H15ClN4O2S/c24-15-10-9-14(21-25-16-6-2-3-7-17(16)26-21)11-18(15)27-23(31)28-22(29)20-12-13-5-1-4-8-19(13)30-20/h1-12H,(H,25,26)(H2,27,28,29,31)
InChIKeyFBFQLPMEQCNMDW-UHFFFAOYSA-N
XLogP5.76
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.92
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17114836
N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-ethylbenzamide
CID 22780202
N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-nitrobenzamide
CID 2977840
N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-bromo-2-methoxybenzamide
CID 17114829
N-[3-(1H-benzimidazol-2-yl)phenyl]-1-benzofuran-2-carboxamide
CID 1108445
N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-2,2,2-trifluoroacetamide
CID 17334874
N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-2,2-dimethylpropanamide
CID 17100751
N-[(2-hydroxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 822277
N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 17092966
N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-2-methylpropanamide;hydrochloride
CID 146052786
N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]thiophene-2-carboxamide
CID 6457189
N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-3-iodobenzamide
CID 17116708

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide (CID 17104325) is N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide is O=C(NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl)c1cc2ccccc2o1.
What is the InChIKey of N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The InChIKey is FBFQLPMEQCNMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN4O2S/c24-15-10-9-14(21-25-16-6-2-3-7-17(16)26-21)11-18(15)27-23(31)28-22(29)20-12-13-5-1-4-8-19(13)30-20/h1-12H,(H,25,26)(H2,27,28,29,31).
What are the key properties of N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide has a molecular weight of 446.92 g/mol, XLogP of 5.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 17104325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).