N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,5-dichlorobenzamide

C21H14Cl2N4OS — CID 17104294

IUPACN-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,5-dichlorobenzamide
SMILESO=C(NC(=S)Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C21H14Cl2N4OS/c22-13-8-9-16(23)15(11-13)20(28)27-21(29)24-14-5-3-4-12(10-14)19-25-17-6-1-2-7-18(17)26-19/h1-11H,(H,25,26)(H2,24,27,28,29)
InChIKeyGWGRRYGHAHRYIN-UHFFFAOYSA-N
MW441.34 g/mol
LogP5.66
Rot. Bonds3

About N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,5-dichlorobenzamide

N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,5-dichlorobenzamide (PubChem CID 17104294) has the molecular formula C21H14Cl2N4OS and a molecular weight of 441.34 g/mol. Its IUPAC name is N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,5-dichlorobenzamide.

Molecular Properties

Compound NameN-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,5-dichlorobenzamide
PubChem CID17104294
Molecular FormulaC21H14Cl2N4OS
Molecular Weight441.34 g/mol
Exact Mass440.03
IUPAC NameN-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,5-dichlorobenzamide
SMILESO=C(NC(=S)Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C21H14Cl2N4OS/c22-13-8-9-16(23)15(11-13)20(28)27-21(29)24-14-5-3-4-12(10-14)19-25-17-6-1-2-7-18(17)26-19/h1-11H,(H,25,26)(H2,24,27,28,29)
InChIKeyGWGRRYGHAHRYIN-UHFFFAOYSA-N
XLogP5.66
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.34
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17114807
N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-chloro-4-methylbenzamide
CID 22777518
N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 17092966
N-[3-(1H-benzimidazol-2-yl)phenyl]-2-chloro-5-methylsulfonylbenzamide
CID 78792274
N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17104338
N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17114836
N-[3-(1H-benzimidazol-2-yl)phenyl]-2,6-difluorobenzamide
CID 3706187
N-[3-(1H-benzimidazol-2-yl)phenyl]-2-methylpropanamide
CID 763445
N-[3-(1H-benzimidazol-2-yl)phenyl]-2-chloro-5-piperidin-1-ylsulfonylbenzamide
CID 39911760
N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-nitrobenzamide
CID 2977840
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 2183818
N-[3-(1H-benzimidazol-2-yl)phenyl]-2,4,5-trimethoxybenzamide
CID 51109807

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,5-dichlorobenzamide?
The IUPAC name of N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,5-dichlorobenzamide (CID 17104294) is N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,5-dichlorobenzamide.
What is the SMILES notation for N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,5-dichlorobenzamide?
The canonical SMILES for N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,5-dichlorobenzamide is O=C(NC(=S)Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cc(Cl)ccc1Cl.
What is the InChIKey of N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,5-dichlorobenzamide?
The InChIKey is GWGRRYGHAHRYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N4OS/c22-13-8-9-16(23)15(11-13)20(28)27-21(29)24-14-5-3-4-12(10-14)19-25-17-6-1-2-7-18(17)26-19/h1-11H,(H,25,26)(H2,24,27,28,29).
What are the key properties of N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,5-dichlorobenzamide?
N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,5-dichlorobenzamide has a molecular weight of 441.34 g/mol, XLogP of 5.66, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,5-dichlorobenzamide is sourced from PubChem (CID 17104294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).