2-(thian-4-ylmethyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

C12H19N3S — CID 117166887

IUPAC2-(thian-4-ylmethyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine
SMILESC1Cc2nc(CC3CCSCC3)[nH]c2CN1
InChIInChI=1S/C12H19N3S/c1-4-13-8-11-10(1)14-12(15-11)7-9-2-5-16-6-3-9/h9,13H,1-8H2,(H,14,15)
InChIKeyCRALBRPDURLLKY-UHFFFAOYSA-N
MW237.37 g/mol
LogP1.74
Rot. Bonds2

About 2-(thian-4-ylmethyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

2-(thian-4-ylmethyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine (PubChem CID 117166887) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 2-(thian-4-ylmethyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-(thian-4-ylmethyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine
PubChem CID117166887
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name2-(thian-4-ylmethyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine
SMILESC1Cc2nc(CC3CCSCC3)[nH]c2CN1
InChIInChI=1S/C12H19N3S/c1-4-13-8-11-10(1)14-12(15-11)7-9-2-5-16-6-3-9/h9,13H,1-8H2,(H,14,15)
InChIKeyCRALBRPDURLLKY-UHFFFAOYSA-N
XLogP1.74
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 51.74
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)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine?
The IUPAC name of 2-(thian-4-ylmethyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine (CID 117166887) is 2-(thian-4-ylmethyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-(thian-4-ylmethyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine?
The canonical SMILES for 2-(thian-4-ylmethyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine is C1Cc2nc(CC3CCSCC3)[nH]c2CN1.
What is the InChIKey of 2-(thian-4-ylmethyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine?
The InChIKey is CRALBRPDURLLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-4-13-8-11-10(1)14-12(15-11)7-9-2-5-16-6-3-9/h9,13H,1-8H2,(H,14,15).
What are the key properties of 2-(thian-4-ylmethyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine?
2-(thian-4-ylmethyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine has a molecular weight of 237.37 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-4-ylmethyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 117166887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).