2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-4-methoxy-N,N-dimethylaniline

C16H16ClN3OS — CID 19866646

IUPAC2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-4-methoxy-N,N-dimethylaniline
SMILESCOc1ccc(N(C)C)c(Sc2nc3ccc(Cl)cc3[nH]2)c1
InChIInChI=1S/C16H16ClN3OS/c1-20(2)14-7-5-11(21-3)9-15(14)22-16-18-12-6-4-10(17)8-13(12)19-16/h4-9H,1-3H3,(H,18,19)
InChIKeyBJVYGSRVBIYBRY-UHFFFAOYSA-N
MW333.84 g/mol
LogP4.44
Rot. Bonds4

About 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-4-methoxy-N,N-dimethylaniline

2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-4-methoxy-N,N-dimethylaniline (PubChem CID 19866646) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-4-methoxy-N,N-dimethylaniline.

Molecular Properties

Compound Name2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-4-methoxy-N,N-dimethylaniline
PubChem CID19866646
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC Name2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-4-methoxy-N,N-dimethylaniline
SMILESCOc1ccc(N(C)C)c(Sc2nc3ccc(Cl)cc3[nH]2)c1
InChIInChI=1S/C16H16ClN3OS/c1-20(2)14-7-5-11(21-3)9-15(14)22-16-18-12-6-4-10(17)8-13(12)19-16/h4-9H,1-3H3,(H,18,19)
InChIKeyBJVYGSRVBIYBRY-UHFFFAOYSA-N
XLogP4.44
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-N,N-dimethylpyridin-4-amine
CID 19791166
2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-6-methoxy-1H-benzimidazole
CID 7225600
4-chloro-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pyrimidin-2-amine
CID 80735327
2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-4-methoxybenzonitrile
CID 81301506
[3-chloro-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]phenyl]methanamine
CID 63087024
2-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-6-methoxy-1H-benzimidazole
CID 62482154
6-chloro-2-(4-methoxypyrimidin-2-yl)sulfanyl-1H-benzimidazole
CID 78844133
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 134065477
3-amino-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
CID 43518360
7-chloro-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-4-phenyl-1H-quinolin-2-one
CID 22333215
[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]phenyl]methanol
CID 63813247
5-bromo-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
CID 114893409

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-4-methoxy-N,N-dimethylaniline?
The IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-4-methoxy-N,N-dimethylaniline (CID 19866646) is 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-4-methoxy-N,N-dimethylaniline.
What is the SMILES notation for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-4-methoxy-N,N-dimethylaniline?
The canonical SMILES for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-4-methoxy-N,N-dimethylaniline is COc1ccc(N(C)C)c(Sc2nc3ccc(Cl)cc3[nH]2)c1.
What is the InChIKey of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-4-methoxy-N,N-dimethylaniline?
The InChIKey is BJVYGSRVBIYBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3OS/c1-20(2)14-7-5-11(21-3)9-15(14)22-16-18-12-6-4-10(17)8-13(12)19-16/h4-9H,1-3H3,(H,18,19).
What are the key properties of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-4-methoxy-N,N-dimethylaniline?
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-4-methoxy-N,N-dimethylaniline has a molecular weight of 333.84 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-4-methoxy-N,N-dimethylaniline is sourced from PubChem (CID 19866646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).