2-[(4-methylphenyl)methylsulfanylmethyl]-1H-benzimidazole

C16H16N2S — CID 954581

IUPAC2-[(4-methylphenyl)methylsulfanylmethyl]-1H-benzimidazole
SMILESCc1ccc(CSCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C16H16N2S/c1-12-6-8-13(9-7-12)10-19-11-16-17-14-4-2-3-5-15(14)18-16/h2-9H,10-11H2,1H3,(H,17,18)
InChIKeyNUFCKOACLCMZRS-UHFFFAOYSA-N
MW268.39 g/mol
LogP4.30
Rot. Bonds4

About 2-[(4-methylphenyl)methylsulfanylmethyl]-1H-benzimidazole

2-[(4-methylphenyl)methylsulfanylmethyl]-1H-benzimidazole (PubChem CID 954581) has the molecular formula C16H16N2S and a molecular weight of 268.39 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanylmethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanylmethyl]-1H-benzimidazole
PubChem CID954581
Molecular FormulaC16H16N2S
Molecular Weight268.39 g/mol
Exact Mass268.10
IUPAC Name2-[(4-methylphenyl)methylsulfanylmethyl]-1H-benzimidazole
SMILESCc1ccc(CSCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C16H16N2S/c1-12-6-8-13(9-7-12)10-19-11-16-17-14-4-2-3-5-15(14)18-16/h2-9H,10-11H2,1H3,(H,17,18)
InChIKeyNUFCKOACLCMZRS-UHFFFAOYSA-N
XLogP4.30
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-methylphenyl)methyl]-1H-benzimidazole
CID 772158
2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole
CID 13163511
2-(2-methoxyethylsulfanylmethyl)-1H-benzimidazole
CID 18811154
2-(prop-2-ynylsulfanylmethyl)-1H-benzimidazole
CID 18879570
3-(1H-benzimidazol-2-ylmethylsulfanyl)propan-1-amine
CID 66220038
2-[1-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)propan-2-yl]-1H-benzimidazole
CID 3095741
ethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate
CID 47117793
N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(4-methylphenyl)methanesulfonamide
CID 110711924
CID 58296357
CID 58296357
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 1340228
2-[[(2S)-butan-2-yl]sulfanylmethyl]-1H-benzimidazole
CID 886868
bis(2-ethyl-1H-benzimidazole);sulfane
CID 68768079

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanylmethyl]-1H-benzimidazole?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanylmethyl]-1H-benzimidazole (CID 954581) is 2-[(4-methylphenyl)methylsulfanylmethyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanylmethyl]-1H-benzimidazole?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanylmethyl]-1H-benzimidazole is Cc1ccc(CSCc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanylmethyl]-1H-benzimidazole?
The InChIKey is NUFCKOACLCMZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S/c1-12-6-8-13(9-7-12)10-19-11-16-17-14-4-2-3-5-15(14)18-16/h2-9H,10-11H2,1H3,(H,17,18).
What are the key properties of 2-[(4-methylphenyl)methylsulfanylmethyl]-1H-benzimidazole?
2-[(4-methylphenyl)methylsulfanylmethyl]-1H-benzimidazole has a molecular weight of 268.39 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanylmethyl]-1H-benzimidazole is sourced from PubChem (CID 954581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).