3-(aminomethyl)-4,6-dimethyl-1H-pyridine-2-thione

C8H12N2S — CID 12031211

IUPAC3-(aminomethyl)-4,6-dimethyl-1H-pyridine-2-thione
SMILESCc1cc(C)c(CN)c(=S)[nH]1
InChIInChI=1S/C8H12N2S/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,4,9H2,1-2H3,(H,10,11)
InChIKeyHCMMUACNRAEQMR-UHFFFAOYSA-N
MW168.26 g/mol
LogP1.82
Rot. Bonds1

About 3-(aminomethyl)-4,6-dimethyl-1H-pyridine-2-thione

3-(aminomethyl)-4,6-dimethyl-1H-pyridine-2-thione (PubChem CID 12031211) has the molecular formula C8H12N2S and a molecular weight of 168.26 g/mol. Its IUPAC name is 3-(aminomethyl)-4,6-dimethyl-1H-pyridine-2-thione.

Molecular Properties

Compound Name3-(aminomethyl)-4,6-dimethyl-1H-pyridine-2-thione
PubChem CID12031211
Molecular FormulaC8H12N2S
Molecular Weight168.26 g/mol
Exact Mass168.07
IUPAC Name3-(aminomethyl)-4,6-dimethyl-1H-pyridine-2-thione
SMILESCc1cc(C)c(CN)c(=S)[nH]1
InChIInChI=1S/C8H12N2S/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,4,9H2,1-2H3,(H,10,11)
InChIKeyHCMMUACNRAEQMR-UHFFFAOYSA-N
XLogP1.82
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(aminomethyl)-4,6-dimethyl-1H-pyridine-2-thione?
The IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridine-2-thione (CID 12031211) is 3-(aminomethyl)-4,6-dimethyl-1H-pyridine-2-thione.
What is the SMILES notation for 3-(aminomethyl)-4,6-dimethyl-1H-pyridine-2-thione?
The canonical SMILES for 3-(aminomethyl)-4,6-dimethyl-1H-pyridine-2-thione is Cc1cc(C)c(CN)c(=S)[nH]1.
What is the InChIKey of 3-(aminomethyl)-4,6-dimethyl-1H-pyridine-2-thione?
The InChIKey is HCMMUACNRAEQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,4,9H2,1-2H3,(H,10,11).
What are the key properties of 3-(aminomethyl)-4,6-dimethyl-1H-pyridine-2-thione?
3-(aminomethyl)-4,6-dimethyl-1H-pyridine-2-thione has a molecular weight of 168.26 g/mol, XLogP of 1.82, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4,6-dimethyl-1H-pyridine-2-thione is sourced from PubChem (CID 12031211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).