N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide

C25H16Cl2N4O2S — CID 17114836

IUPACN-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl)c1ccc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C25H16Cl2N4O2S/c26-16-5-3-4-14(12-16)21-10-11-22(33-21)24(32)31-25(34)30-20-13-15(8-9-17(20)27)23-28-18-6-1-2-7-19(18)29-23/h1-13H,(H,28,29)(H2,30,31,32,34)
InChIKeyNVLKVXJYIJLJIV-UHFFFAOYSA-N
MW507.40 g/mol
LogP6.92
Rot. Bonds4

About N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide

N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide (PubChem CID 17114836) has the molecular formula C25H16Cl2N4O2S and a molecular weight of 507.40 g/mol. Its IUPAC name is N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
PubChem CID17114836
Molecular FormulaC25H16Cl2N4O2S
Molecular Weight507.40 g/mol
Exact Mass506.04
IUPAC NameN-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl)c1ccc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C25H16Cl2N4O2S/c26-16-5-3-4-14(12-16)21-10-11-22(33-21)24(32)31-25(34)30-20-13-15(8-9-17(20)27)23-28-18-6-1-2-7-19(18)29-23/h1-13H,(H,28,29)(H2,30,31,32,34)
InChIKeyNVLKVXJYIJLJIV-UHFFFAOYSA-N
XLogP6.92
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.40
LogP ≤ 56.92
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]-1-benzofuran-2-carboxamide
CID 17104325
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-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 17104294
N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 3965366
N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 17092966
N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-bromo-2-methoxybenzamide
CID 17114829
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 4512437
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-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-2-methylpropanamide;hydrochloride
CID 146052786
(E)-N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17116712

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide?
The IUPAC name of N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide (CID 17114836) is N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide is O=C(NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl)c1ccc(-c2cccc(Cl)c2)o1.
What is the InChIKey of N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide?
The InChIKey is NVLKVXJYIJLJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2N4O2S/c26-16-5-3-4-14(12-16)21-10-11-22(33-21)24(32)31-25(34)30-20-13-15(8-9-17(20)27)23-28-18-6-1-2-7-19(18)29-23/h1-13H,(H,28,29)(H2,30,31,32,34).
What are the key properties of N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide?
N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide has a molecular weight of 507.40 g/mol, XLogP of 6.92, 4 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]-5-(3-chlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 17114836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).