2-[(3-methylphenyl)methylsulfanyl]-1-propan-2-ylbenzimidazole

C18H20N2S — CID 10827803

IUPAC2-[(3-methylphenyl)methylsulfanyl]-1-propan-2-ylbenzimidazole
SMILESCc1cccc(CSc2nc3ccccc3n2C(C)C)c1
InChIInChI=1S/C18H20N2S/c1-13(2)20-17-10-5-4-9-16(17)19-18(20)21-12-15-8-6-7-14(3)11-15/h4-11,13H,12H2,1-3H3
InChIKeyXBUQUDLNTVBACV-UHFFFAOYSA-N
MW296.44 g/mol
LogP5.22
Rot. Bonds4

About 2-[(3-methylphenyl)methylsulfanyl]-1-propan-2-ylbenzimidazole

2-[(3-methylphenyl)methylsulfanyl]-1-propan-2-ylbenzimidazole (PubChem CID 10827803) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfanyl]-1-propan-2-ylbenzimidazole.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfanyl]-1-propan-2-ylbenzimidazole
PubChem CID10827803
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC Name2-[(3-methylphenyl)methylsulfanyl]-1-propan-2-ylbenzimidazole
SMILESCc1cccc(CSc2nc3ccccc3n2C(C)C)c1
InChIInChI=1S/C18H20N2S/c1-13(2)20-17-10-5-4-9-16(17)19-18(20)21-12-15-8-6-7-14(3)11-15/h4-11,13H,12H2,1-3H3
InChIKeyXBUQUDLNTVBACV-UHFFFAOYSA-N
XLogP5.22
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.44
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-2-one
CID 20770417
1-(3-methylphenyl)-2-[(4-methylphenyl)methylsulfanyl]benzimidazole
CID 4565636
1-methyl-4-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoxaline
CID 50743321
2-[3-(chloromethyl)phenyl]-1-propan-2-ylbenzimidazole
CID 43325834
N-(3-methylphenyl)-1-propan-2-ylbenzimidazol-2-amine
CID 924015
2-[(3-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 673905
1-methyl-2-[(4-methylphenyl)methylsulfanyl]benzimidazole
CID 47094789
N-[(2S)-4-phenylbutan-2-yl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylacetamide
CID 25412067
3-hydrazinyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 17344814
3-[(3-methylphenyl)methylsulfanyl]-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719769
3-[2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoic acid
CID 45459424
3-methyl-1-[(3-methylphenyl)methylsulfanyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7225014

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-1-propan-2-ylbenzimidazole?
The IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-1-propan-2-ylbenzimidazole (CID 10827803) is 2-[(3-methylphenyl)methylsulfanyl]-1-propan-2-ylbenzimidazole.
What is the SMILES notation for 2-[(3-methylphenyl)methylsulfanyl]-1-propan-2-ylbenzimidazole?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfanyl]-1-propan-2-ylbenzimidazole is Cc1cccc(CSc2nc3ccccc3n2C(C)C)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfanyl]-1-propan-2-ylbenzimidazole?
The InChIKey is XBUQUDLNTVBACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S/c1-13(2)20-17-10-5-4-9-16(17)19-18(20)21-12-15-8-6-7-14(3)11-15/h4-11,13H,12H2,1-3H3.
What are the key properties of 2-[(3-methylphenyl)methylsulfanyl]-1-propan-2-ylbenzimidazole?
2-[(3-methylphenyl)methylsulfanyl]-1-propan-2-ylbenzimidazole has a molecular weight of 296.44 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylsulfanyl]-1-propan-2-ylbenzimidazole is sourced from PubChem (CID 10827803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).