1-(thian-2-ylmethyl)benzimidazol-2-amine

C13H17N3S — CID 80613166

IUPAC1-(thian-2-ylmethyl)benzimidazol-2-amine
SMILESNc1nc2ccccc2n1CC1CCCCS1
InChIInChI=1S/C13H17N3S/c14-13-15-11-6-1-2-7-12(11)16(13)9-10-5-3-4-8-17-10/h1-2,6-7,10H,3-5,8-9H2,(H2,14,15)
InChIKeyZKZZEGYCLHNLIL-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.90
Rot. Bonds2

About 1-(thian-2-ylmethyl)benzimidazol-2-amine

1-(thian-2-ylmethyl)benzimidazol-2-amine (PubChem CID 80613166) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 1-(thian-2-ylmethyl)benzimidazol-2-amine.

Molecular Properties

Compound Name1-(thian-2-ylmethyl)benzimidazol-2-amine
PubChem CID80613166
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name1-(thian-2-ylmethyl)benzimidazol-2-amine
SMILESNc1nc2ccccc2n1CC1CCCCS1
InChIInChI=1S/C13H17N3S/c14-13-15-11-6-1-2-7-12(11)16(13)9-10-5-3-4-8-17-10/h1-2,6-7,10H,3-5,8-9H2,(H2,14,15)
InChIKeyZKZZEGYCLHNLIL-UHFFFAOYSA-N
XLogP2.90
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-iodo-1-(thian-2-ylmethyl)benzimidazol-2-amine
CID 80612024
5,6-dimethoxy-1-(thian-2-ylmethyl)benzimidazol-2-amine
CID 83003474
5-bromo-6-fluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine
CID 80612265
2-amino-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile
CID 113444546
1-(oxan-4-ylmethyl)benzimidazol-2-amine
CID 63712640
4,6-difluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine
CID 115508969
5-bromo-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazol-2-amine
CID 80585657
1-[[1-[(2-aminobenzimidazol-1-yl)methyl]cyclohexyl]methyl]benzimidazol-2-amine
CID 70205884
N-[(1-methylbenzimidazol-2-yl)methyl]-1-(thian-2-yl)methanamine
CID 80601341
1-[(2-aminobenzimidazol-1-yl)methyl]cyclopentan-1-ol
CID 126846264
2-(chloromethyl)-4-methyl-1-(thian-2-ylmethyl)benzimidazole
CID 114041823
1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-amine;dihydrobromide
CID 44888796

Frequently Asked Questions

What is the IUPAC name of 1-(thian-2-ylmethyl)benzimidazol-2-amine?
The IUPAC name of 1-(thian-2-ylmethyl)benzimidazol-2-amine (CID 80613166) is 1-(thian-2-ylmethyl)benzimidazol-2-amine.
What is the SMILES notation for 1-(thian-2-ylmethyl)benzimidazol-2-amine?
The canonical SMILES for 1-(thian-2-ylmethyl)benzimidazol-2-amine is Nc1nc2ccccc2n1CC1CCCCS1.
What is the InChIKey of 1-(thian-2-ylmethyl)benzimidazol-2-amine?
The InChIKey is ZKZZEGYCLHNLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c14-13-15-11-6-1-2-7-12(11)16(13)9-10-5-3-4-8-17-10/h1-2,6-7,10H,3-5,8-9H2,(H2,14,15).
What are the key properties of 1-(thian-2-ylmethyl)benzimidazol-2-amine?
1-(thian-2-ylmethyl)benzimidazol-2-amine has a molecular weight of 247.37 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thian-2-ylmethyl)benzimidazol-2-amine is sourced from PubChem (CID 80613166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).