3-(2,6-dimethyl-4-propan-2-ylidene-1-pyridinyl)propane-1-thiol

C13H21NS — CID 166918646

IUPAC3-(2,6-dimethyl-4-propan-2-ylidene-1-pyridinyl)propane-1-thiol
SMILESCC1=CC(=C(C)C)C=C(C)N1CCCS
InChIInChI=1S/C13H21NS/c1-10(2)13-8-11(3)14(6-5-7-15)12(4)9-13/h8-9,15H,5-7H2,1-4H3
InChIKeyWUVMAOSDQQCBML-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.77
Rot. Bonds3

About 3-(2,6-dimethyl-4-propan-2-ylidene-1-pyridinyl)propane-1-thiol

3-(2,6-dimethyl-4-propan-2-ylidene-1-pyridinyl)propane-1-thiol (PubChem CID 166918646) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 3-(2,6-dimethyl-4-propan-2-ylidene-1-pyridinyl)propane-1-thiol.

Molecular Properties

Compound Name3-(2,6-dimethyl-4-propan-2-ylidene-1-pyridinyl)propane-1-thiol
PubChem CID166918646
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name3-(2,6-dimethyl-4-propan-2-ylidene-1-pyridinyl)propane-1-thiol
SMILESCC1=CC(=C(C)C)C=C(C)N1CCCS
InChIInChI=1S/C13H21NS/c1-10(2)13-8-11(3)14(6-5-7-15)12(4)9-13/h8-9,15H,5-7H2,1-4H3
InChIKeyWUVMAOSDQQCBML-UHFFFAOYSA-N
XLogP3.77
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-(2,6-dimethyl-4-propan-2-ylidene-1-pyridinyl)propane-1-thiol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethyl-4-propan-2-ylidene-1-pyridinyl)propane-1-thiol?
The IUPAC name of 3-(2,6-dimethyl-4-propan-2-ylidene-1-pyridinyl)propane-1-thiol (CID 166918646) is 3-(2,6-dimethyl-4-propan-2-ylidene-1-pyridinyl)propane-1-thiol.
What is the SMILES notation for 3-(2,6-dimethyl-4-propan-2-ylidene-1-pyridinyl)propane-1-thiol?
The canonical SMILES for 3-(2,6-dimethyl-4-propan-2-ylidene-1-pyridinyl)propane-1-thiol is CC1=CC(=C(C)C)C=C(C)N1CCCS.
What is the InChIKey of 3-(2,6-dimethyl-4-propan-2-ylidene-1-pyridinyl)propane-1-thiol?
The InChIKey is WUVMAOSDQQCBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-10(2)13-8-11(3)14(6-5-7-15)12(4)9-13/h8-9,15H,5-7H2,1-4H3.
What are the key properties of 3-(2,6-dimethyl-4-propan-2-ylidene-1-pyridinyl)propane-1-thiol?
3-(2,6-dimethyl-4-propan-2-ylidene-1-pyridinyl)propane-1-thiol has a molecular weight of 223.38 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethyl-4-propan-2-ylidene-1-pyridinyl)propane-1-thiol is sourced from PubChem (CID 166918646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).