4,4-dimethyl-3-(propylamino)thiane-3-carbonitrile

C11H20N2S — CID 79948652

IUPAC4,4-dimethyl-3-(propylamino)thiane-3-carbonitrile
SMILESCCCNC1(C#N)CSCCC1(C)C
InChIInChI=1S/C11H20N2S/c1-4-6-13-11(8-12)9-14-7-5-10(11,2)3/h13H,4-7,9H2,1-3H3
InChIKeyVIJKAUMAFPEACW-UHFFFAOYSA-N
MW212.36 g/mol
LogP2.41
Rot. Bonds3

About 4,4-dimethyl-3-(propylamino)thiane-3-carbonitrile

4,4-dimethyl-3-(propylamino)thiane-3-carbonitrile (PubChem CID 79948652) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 4,4-dimethyl-3-(propylamino)thiane-3-carbonitrile.

Molecular Properties

Compound Name4,4-dimethyl-3-(propylamino)thiane-3-carbonitrile
PubChem CID79948652
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name4,4-dimethyl-3-(propylamino)thiane-3-carbonitrile
SMILESCCCNC1(C#N)CSCCC1(C)C
InChIInChI=1S/C11H20N2S/c1-4-6-13-11(8-12)9-14-7-5-10(11,2)3/h13H,4-7,9H2,1-3H3
InChIKeyVIJKAUMAFPEACW-UHFFFAOYSA-N
XLogP2.41
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4,4-dimethyl-3-(propylamino)thiane-3-carbonitrile 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 4,4-dimethyl-3-(propylamino)thiane-3-carbonitrile?
The IUPAC name of 4,4-dimethyl-3-(propylamino)thiane-3-carbonitrile (CID 79948652) is 4,4-dimethyl-3-(propylamino)thiane-3-carbonitrile.
What is the SMILES notation for 4,4-dimethyl-3-(propylamino)thiane-3-carbonitrile?
The canonical SMILES for 4,4-dimethyl-3-(propylamino)thiane-3-carbonitrile is CCCNC1(C#N)CSCCC1(C)C.
What is the InChIKey of 4,4-dimethyl-3-(propylamino)thiane-3-carbonitrile?
The InChIKey is VIJKAUMAFPEACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-4-6-13-11(8-12)9-14-7-5-10(11,2)3/h13H,4-7,9H2,1-3H3.
What are the key properties of 4,4-dimethyl-3-(propylamino)thiane-3-carbonitrile?
4,4-dimethyl-3-(propylamino)thiane-3-carbonitrile has a molecular weight of 212.36 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(propylamino)thiane-3-carbonitrile is sourced from PubChem (CID 79948652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).