3-(2-aminocyclohexyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-2-thione

C12H20N4S — CID 82382190

IUPAC3-(2-aminocyclohexyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-2-thione
SMILESNC1CCCCC1n1c2c([nH]c1=S)CCNC2
InChIInChI=1S/C12H20N4S/c13-8-3-1-2-4-10(8)16-11-7-14-6-5-9(11)15-12(16)17/h8,10,14H,1-7,13H2,(H,15,17)
InChIKeyZTAORGGOEHJXLF-UHFFFAOYSA-N
MW252.39 g/mol
LogP1.63
Rot. Bonds1

About 3-(2-aminocyclohexyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-2-thione

3-(2-aminocyclohexyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-2-thione (PubChem CID 82382190) has the molecular formula C12H20N4S and a molecular weight of 252.39 g/mol. Its IUPAC name is 3-(2-aminocyclohexyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-2-thione.

Molecular Properties

Compound Name3-(2-aminocyclohexyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-2-thione
PubChem CID82382190
Molecular FormulaC12H20N4S
Molecular Weight252.39 g/mol
Exact Mass252.14
IUPAC Name3-(2-aminocyclohexyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-2-thione
SMILESNC1CCCCC1n1c2c([nH]c1=S)CCNC2
InChIInChI=1S/C12H20N4S/c13-8-3-1-2-4-10(8)16-11-7-14-6-5-9(11)15-12(16)17/h8,10,14H,1-7,13H2,(H,15,17)
InChIKeyZTAORGGOEHJXLF-UHFFFAOYSA-N
XLogP1.63
TPSA58.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminocyclohexyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-2-thione?
The IUPAC name of 3-(2-aminocyclohexyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-2-thione (CID 82382190) is 3-(2-aminocyclohexyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-2-thione.
What is the SMILES notation for 3-(2-aminocyclohexyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-2-thione?
The canonical SMILES for 3-(2-aminocyclohexyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-2-thione is NC1CCCCC1n1c2c([nH]c1=S)CCNC2.
What is the InChIKey of 3-(2-aminocyclohexyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-2-thione?
The InChIKey is ZTAORGGOEHJXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S/c13-8-3-1-2-4-10(8)16-11-7-14-6-5-9(11)15-12(16)17/h8,10,14H,1-7,13H2,(H,15,17).
What are the key properties of 3-(2-aminocyclohexyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-2-thione?
3-(2-aminocyclohexyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-2-thione has a molecular weight of 252.39 g/mol, XLogP of 1.63, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminocyclohexyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-2-thione is sourced from PubChem (CID 82382190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).