2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole

C12H12N4S — CID 47259171

IUPAC2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole
SMILESCn1ccnc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C12H12N4S/c1-16-7-6-13-11(16)8-17-12-14-9-4-2-3-5-10(9)15-12/h2-7H,8H2,1H3,(H,14,15)
InChIKeyRKLDJJVKVUNRKI-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.59
Rot. Bonds3

About 2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole

2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole (PubChem CID 47259171) has the molecular formula C12H12N4S and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole
PubChem CID47259171
Molecular FormulaC12H12N4S
Molecular Weight244.32 g/mol
Exact Mass244.08
IUPAC Name2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole
SMILESCn1ccnc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C12H12N4S/c1-16-7-6-13-11(16)8-17-12-14-9-4-2-3-5-10(9)15-12/h2-7H,8H2,1H3,(H,14,15)
InChIKeyRKLDJJVKVUNRKI-UHFFFAOYSA-N
XLogP2.59
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5,6-difluoro-2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole
CID 47364837
2-(1-methylimidazol-2-yl)-1H-benzimidazole
CID 20807349
2-(1H-benzimidazol-2-ylsulfanylmethyl)pyridin-3-ol;dihydrochloride
CID 44662613
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
2-(pyridin-3-ylmethylsulfanyl)-1H-benzimidazole
CID 3012526
[4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]methanol
CID 112630397
2-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-1H-benzimidazole
CID 56787398
2-[(2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 752044
2-[(3-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 673905
2-[(2,5-dimethylphenyl)methylsulfanyl]-1H-benzimidazole
CID 899259
2-(1H-benzimidazol-2-ylsulfanyl)ethanamine;hydrochloride
CID 86262361
2-[2-(2-propan-2-ylphenoxy)ethylsulfanyl]-1H-benzimidazole
CID 45007668

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole (CID 47259171) is 2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole is Cn1ccnc1CSc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole?
The InChIKey is RKLDJJVKVUNRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S/c1-16-7-6-13-11(16)8-17-12-14-9-4-2-3-5-10(9)15-12/h2-7H,8H2,1H3,(H,14,15).
What are the key properties of 2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole?
2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole has a molecular weight of 244.32 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 47259171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).