[2-(thian-4-ylmethyl)-3H-benzimidazol-5-yl]methanamine

C14H19N3S — CID 83135372

IUPAC[2-(thian-4-ylmethyl)-3H-benzimidazol-5-yl]methanamine
SMILESNCc1ccc2nc(CC3CCSCC3)[nH]c2c1
InChIInChI=1S/C14H19N3S/c15-9-11-1-2-12-13(7-11)17-14(16-12)8-10-3-5-18-6-4-10/h1-2,7,10H,3-6,8-9,15H2,(H,16,17)
InChIKeyBBQKPFQHIFCRMA-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.71
Rot. Bonds3

About [2-(thian-4-ylmethyl)-3H-benzimidazol-5-yl]methanamine

[2-(thian-4-ylmethyl)-3H-benzimidazol-5-yl]methanamine (PubChem CID 83135372) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is [2-(thian-4-ylmethyl)-3H-benzimidazol-5-yl]methanamine.

Molecular Properties

Compound Name[2-(thian-4-ylmethyl)-3H-benzimidazol-5-yl]methanamine
PubChem CID83135372
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name[2-(thian-4-ylmethyl)-3H-benzimidazol-5-yl]methanamine
SMILESNCc1ccc2nc(CC3CCSCC3)[nH]c2c1
InChIInChI=1S/C14H19N3S/c15-9-11-1-2-12-13(7-11)17-14(16-12)8-10-3-5-18-6-4-10/h1-2,7,10H,3-6,8-9,15H2,(H,16,17)
InChIKeyBBQKPFQHIFCRMA-UHFFFAOYSA-N
XLogP2.71
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(thian-4-ylmethyl)-3H-benzimidazol-5-yl]methanamine?
The IUPAC name of [2-(thian-4-ylmethyl)-3H-benzimidazol-5-yl]methanamine (CID 83135372) is [2-(thian-4-ylmethyl)-3H-benzimidazol-5-yl]methanamine.
What is the SMILES notation for [2-(thian-4-ylmethyl)-3H-benzimidazol-5-yl]methanamine?
The canonical SMILES for [2-(thian-4-ylmethyl)-3H-benzimidazol-5-yl]methanamine is NCc1ccc2nc(CC3CCSCC3)[nH]c2c1.
What is the InChIKey of [2-(thian-4-ylmethyl)-3H-benzimidazol-5-yl]methanamine?
The InChIKey is BBQKPFQHIFCRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c15-9-11-1-2-12-13(7-11)17-14(16-12)8-10-3-5-18-6-4-10/h1-2,7,10H,3-6,8-9,15H2,(H,16,17).
What are the key properties of [2-(thian-4-ylmethyl)-3H-benzimidazol-5-yl]methanamine?
[2-(thian-4-ylmethyl)-3H-benzimidazol-5-yl]methanamine has a molecular weight of 261.39 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(thian-4-ylmethyl)-3H-benzimidazol-5-yl]methanamine is sourced from PubChem (CID 83135372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).