N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-chloro-4-methylbenzamide

C22H17ClN4OS — CID 22777518

IUPACN-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-chloro-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1Cl
InChIInChI=1S/C22H17ClN4OS/c1-13-9-10-15(12-17(13)23)21(28)27-22(29)24-16-6-4-5-14(11-16)20-25-18-7-2-3-8-19(18)26-20/h2-12H,1H3,(H,25,26)(H2,24,27,28,29)
InChIKeyOVIQEIIXMDRHRA-UHFFFAOYSA-N
MW420.93 g/mol
LogP5.32
Rot. Bonds3

About N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-chloro-4-methylbenzamide

N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-chloro-4-methylbenzamide (PubChem CID 22777518) has the molecular formula C22H17ClN4OS and a molecular weight of 420.93 g/mol. Its IUPAC name is N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-chloro-4-methylbenzamide.

Molecular Properties

Compound NameN-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-chloro-4-methylbenzamide
PubChem CID22777518
Molecular FormulaC22H17ClN4OS
Molecular Weight420.93 g/mol
Exact Mass420.08
IUPAC NameN-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-chloro-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1Cl
InChIInChI=1S/C22H17ClN4OS/c1-13-9-10-15(12-17(13)23)21(28)27-22(29)24-16-6-4-5-14(11-16)20-25-18-7-2-3-8-19(18)26-20/h2-12H,1H3,(H,25,26)(H2,24,27,28,29)
InChIKeyOVIQEIIXMDRHRA-UHFFFAOYSA-N
XLogP5.32
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.93
LogP ≤ 55.32
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]-2,5-dichlorobenzamide
CID 17104294
N-[3-(1H-benzimidazol-2-yl)phenyl]-4-methoxybenzamide
CID 2810335
N-[3-(1H-benzimidazol-2-yl)phenyl]-3,5-dimethylbenzamide
CID 969400
N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17114807
3,4-dichloro-N-[(3-phenylphenyl)carbamothioyl]benzamide
CID 91286283
3-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoate
CID 6945222
N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-ethylbenzamide
CID 22780202
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-phenylbenzamide
CID 2209632
3-acetamido-N-[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]benzamide
CID 44523579
N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-3-chloro-4-methylbenzamide
CID 164954521
N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17104338
N-[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]-3-methylbenzamide
CID 54857921

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-chloro-4-methylbenzamide?
The IUPAC name of N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-chloro-4-methylbenzamide (CID 22777518) is N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-chloro-4-methylbenzamide.
What is the SMILES notation for N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-chloro-4-methylbenzamide?
The canonical SMILES for N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-chloro-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1Cl.
What is the InChIKey of N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-chloro-4-methylbenzamide?
The InChIKey is OVIQEIIXMDRHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4OS/c1-13-9-10-15(12-17(13)23)21(28)27-22(29)24-16-6-4-5-14(11-16)20-25-18-7-2-3-8-19(18)26-20/h2-12H,1H3,(H,25,26)(H2,24,27,28,29).
What are the key properties of N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-chloro-4-methylbenzamide?
N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-chloro-4-methylbenzamide has a molecular weight of 420.93 g/mol, XLogP of 5.32, 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]-3-chloro-4-methylbenzamide is sourced from PubChem (CID 22777518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).