1-(4-butoxyphenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylbenzimidazole

C26H27ClN2OS — CID 143210382

IUPAC1-(4-butoxyphenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylbenzimidazole
SMILESCCCCOc1ccc(-n2c(SCc3ccc(Cl)cc3)nc3cc(C)c(C)cc32)cc1
InChIInChI=1S/C26H27ClN2OS/c1-4-5-14-30-23-12-10-22(11-13-23)29-25-16-19(3)18(2)15-24(25)28-26(29)31-17-20-6-8-21(27)9-7-20/h6-13,15-16H,4-5,14,17H2,1-3H3
InChIKeyWJDQLLVHOBRJHJ-UHFFFAOYSA-N
MW451.04 g/mol
LogP7.77
Rot. Bonds8

About 1-(4-butoxyphenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylbenzimidazole

1-(4-butoxyphenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylbenzimidazole (PubChem CID 143210382) has the molecular formula C26H27ClN2OS and a molecular weight of 451.04 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylbenzimidazole.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylbenzimidazole
PubChem CID143210382
Molecular FormulaC26H27ClN2OS
Molecular Weight451.04 g/mol
Exact Mass450.15
IUPAC Name1-(4-butoxyphenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylbenzimidazole
SMILESCCCCOc1ccc(-n2c(SCc3ccc(Cl)cc3)nc3cc(C)c(C)cc32)cc1
InChIInChI=1S/C26H27ClN2OS/c1-4-5-14-30-23-12-10-22(11-13-23)29-25-16-19(3)18(2)15-24(25)28-26(29)31-17-20-6-8-21(27)9-7-20/h6-13,15-16H,4-5,14,17H2,1-3H3
InChIKeyWJDQLLVHOBRJHJ-UHFFFAOYSA-N
XLogP7.77
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.04
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-[(4-chlorophenyl)methylsulfanyl]-1-(4-propoxyphenyl)benzimidazole
CID 69244842
N-[(4-chlorophenyl)methyl]-5,6-dimethyl-1-(4-propoxyphenyl)benzimidazol-2-amine
CID 143210327
6-chloro-2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(methoxymethoxy)phenyl]benzimidazole
CID 66648557
2-[(4-bromophenyl)methylsulfanyl]-6-chloro-1-(4-ethoxyphenyl)benzimidazole
CID 69244977
3-(4-chlorophenyl)-6,7-dimethoxy-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 134139321
3-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 5225945
3-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole
CID 865214
N-[(4-bromophenyl)methyl]-1-(4-butoxyphenyl)-5-chlorobenzimidazol-2-amine
CID 69245441
5-bromo-2-[[4-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole
CID 89343122
3-[(4-chlorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole
CID 2046639
2,5,6-trichloro-1-(4-propoxyphenyl)benzimidazole
CID 69243117
2-(4-chlorophenyl)-5-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 4527196

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylbenzimidazole?
The IUPAC name of 1-(4-butoxyphenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylbenzimidazole (CID 143210382) is 1-(4-butoxyphenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylbenzimidazole.
What is the SMILES notation for 1-(4-butoxyphenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylbenzimidazole?
The canonical SMILES for 1-(4-butoxyphenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylbenzimidazole is CCCCOc1ccc(-n2c(SCc3ccc(Cl)cc3)nc3cc(C)c(C)cc32)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylbenzimidazole?
The InChIKey is WJDQLLVHOBRJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2OS/c1-4-5-14-30-23-12-10-22(11-13-23)29-25-16-19(3)18(2)15-24(25)28-26(29)31-17-20-6-8-21(27)9-7-20/h6-13,15-16H,4-5,14,17H2,1-3H3.
What are the key properties of 1-(4-butoxyphenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylbenzimidazole?
1-(4-butoxyphenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylbenzimidazole has a molecular weight of 451.04 g/mol, XLogP of 7.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylbenzimidazole is sourced from PubChem (CID 143210382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).