N-[(1-methylbenzimidazol-2-yl)methyl]-1-(thian-2-yl)methanamine

C15H21N3S — CID 80601341

IUPACN-[(1-methylbenzimidazol-2-yl)methyl]-1-(thian-2-yl)methanamine
SMILESCn1c(CNCC2CCCCS2)nc2ccccc21
InChIInChI=1S/C15H21N3S/c1-18-14-8-3-2-7-13(14)17-15(18)11-16-10-12-6-4-5-9-19-12/h2-3,7-8,12,16H,4-6,9-11H2,1H3
InChIKeyUWYZHSCFQOFYTO-UHFFFAOYSA-N
MW275.42 g/mol
LogP2.95
Rot. Bonds4

About N-[(1-methylbenzimidazol-2-yl)methyl]-1-(thian-2-yl)methanamine

N-[(1-methylbenzimidazol-2-yl)methyl]-1-(thian-2-yl)methanamine (PubChem CID 80601341) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is N-[(1-methylbenzimidazol-2-yl)methyl]-1-(thian-2-yl)methanamine.

Molecular Properties

Compound NameN-[(1-methylbenzimidazol-2-yl)methyl]-1-(thian-2-yl)methanamine
PubChem CID80601341
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC NameN-[(1-methylbenzimidazol-2-yl)methyl]-1-(thian-2-yl)methanamine
SMILESCn1c(CNCC2CCCCS2)nc2ccccc21
InChIInChI=1S/C15H21N3S/c1-18-14-8-3-2-7-13(14)17-15(18)11-16-10-12-6-4-5-9-19-12/h2-3,7-8,12,16H,4-6,9-11H2,1H3
InChIKeyUWYZHSCFQOFYTO-UHFFFAOYSA-N
XLogP2.95
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylbenzimidazol-2-yl)methyl]-1-(thian-2-yl)methanamine?
The IUPAC name of N-[(1-methylbenzimidazol-2-yl)methyl]-1-(thian-2-yl)methanamine (CID 80601341) is N-[(1-methylbenzimidazol-2-yl)methyl]-1-(thian-2-yl)methanamine.
What is the SMILES notation for N-[(1-methylbenzimidazol-2-yl)methyl]-1-(thian-2-yl)methanamine?
The canonical SMILES for N-[(1-methylbenzimidazol-2-yl)methyl]-1-(thian-2-yl)methanamine is Cn1c(CNCC2CCCCS2)nc2ccccc21.
What is the InChIKey of N-[(1-methylbenzimidazol-2-yl)methyl]-1-(thian-2-yl)methanamine?
The InChIKey is UWYZHSCFQOFYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-18-14-8-3-2-7-13(14)17-15(18)11-16-10-12-6-4-5-9-19-12/h2-3,7-8,12,16H,4-6,9-11H2,1H3.
What are the key properties of N-[(1-methylbenzimidazol-2-yl)methyl]-1-(thian-2-yl)methanamine?
N-[(1-methylbenzimidazol-2-yl)methyl]-1-(thian-2-yl)methanamine has a molecular weight of 275.42 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylbenzimidazol-2-yl)methyl]-1-(thian-2-yl)methanamine is sourced from PubChem (CID 80601341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).