[(1,1,4-trimethyl-3,6-dihydro-2H-pyridin-1-ium-2-yl)amino]methanethiol

C9H19N2S+ — CID 163882722

IUPAC[(1,1,4-trimethyl-3,6-dihydro-2H-pyridin-1-ium-2-yl)amino]methanethiol
SMILESCC1=CC[N+](C)(C)C(NCS)C1
InChIInChI=1S/C9H18N2S/c1-8-4-5-11(2,3)9(6-8)10-7-12/h4,9-10H,5-7H2,1-3H3/p+1
InChIKeyOYYBEIFLYDDEHX-UHFFFAOYSA-O
MW187.33 g/mol
LogP1.22
Rot. Bonds2

About [(1,1,4-trimethyl-3,6-dihydro-2H-pyridin-1-ium-2-yl)amino]methanethiol

[(1,1,4-trimethyl-3,6-dihydro-2H-pyridin-1-ium-2-yl)amino]methanethiol (PubChem CID 163882722) has the molecular formula C9H19N2S+ and a molecular weight of 187.33 g/mol. Its IUPAC name is [(1,1,4-trimethyl-3,6-dihydro-2H-pyridin-1-ium-2-yl)amino]methanethiol.

Molecular Properties

Compound Name[(1,1,4-trimethyl-3,6-dihydro-2H-pyridin-1-ium-2-yl)amino]methanethiol
PubChem CID163882722
Molecular FormulaC9H19N2S+
Molecular Weight187.33 g/mol
Exact Mass187.13
IUPAC Name[(1,1,4-trimethyl-3,6-dihydro-2H-pyridin-1-ium-2-yl)amino]methanethiol
SMILESCC1=CC[N+](C)(C)C(NCS)C1
InChIInChI=1S/C9H18N2S/c1-8-4-5-11(2,3)9(6-8)10-7-12/h4,9-10H,5-7H2,1-3H3/p+1
InChIKeyOYYBEIFLYDDEHX-UHFFFAOYSA-O
XLogP1.22
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.33
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(1,1,4-trimethyl-3,6-dihydro-2H-pyridin-1-ium-2-yl)amino]methanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-amine
CID 70596097
N,4-dimethyl-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 131129978
(E)-2-ethyl-1-N,1-N',1-N'-trimethylbut-2-ene-1,1,4-triamine
CID 155329282
N-ethyl-N'-[(E)-2-ethylbut-2-enyl]methanediamine
CID 156544388
N,4-dimethyl-1,2,3,6-tetrahydropyridin-2-amine
CID 163804312
1-(2-Azabicyclo[3.1.0]hex-4-en-1-ylamino)butane-2-thiol
CID 164174488
N',N'-dimethyl-N-[(E)-3-methylpent-3-enyl]methanediamine
CID 165026193
5-methyl-N-propyl-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 130618934
4-methyl-N-propyl-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 130661022
N,3,5-trimethyl-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 130668461
4-methyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 130748557

Frequently Asked Questions

What is the IUPAC name of [(1,1,4-trimethyl-3,6-dihydro-2H-pyridin-1-ium-2-yl)amino]methanethiol?
The IUPAC name of [(1,1,4-trimethyl-3,6-dihydro-2H-pyridin-1-ium-2-yl)amino]methanethiol (CID 163882722) is [(1,1,4-trimethyl-3,6-dihydro-2H-pyridin-1-ium-2-yl)amino]methanethiol.
What is the SMILES notation for [(1,1,4-trimethyl-3,6-dihydro-2H-pyridin-1-ium-2-yl)amino]methanethiol?
The canonical SMILES for [(1,1,4-trimethyl-3,6-dihydro-2H-pyridin-1-ium-2-yl)amino]methanethiol is CC1=CC[N+](C)(C)C(NCS)C1.
What is the InChIKey of [(1,1,4-trimethyl-3,6-dihydro-2H-pyridin-1-ium-2-yl)amino]methanethiol?
The InChIKey is OYYBEIFLYDDEHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H18N2S/c1-8-4-5-11(2,3)9(6-8)10-7-12/h4,9-10H,5-7H2,1-3H3/p+1.
What are the key properties of [(1,1,4-trimethyl-3,6-dihydro-2H-pyridin-1-ium-2-yl)amino]methanethiol?
[(1,1,4-trimethyl-3,6-dihydro-2H-pyridin-1-ium-2-yl)amino]methanethiol has a molecular weight of 187.33 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1,1,4-trimethyl-3,6-dihydro-2H-pyridin-1-ium-2-yl)amino]methanethiol is sourced from PubChem (CID 163882722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).