4,4-dimethyl-3-(2-methylpropylamino)thiane-3-carbonitrile

C12H22N2S — CID 79948654

IUPAC4,4-dimethyl-3-(2-methylpropylamino)thiane-3-carbonitrile
SMILESCC(C)CNC1(C#N)CSCCC1(C)C
InChIInChI=1S/C12H22N2S/c1-10(2)7-14-12(8-13)9-15-6-5-11(12,3)4/h10,14H,5-7,9H2,1-4H3
InChIKeySHALVSMOIJVXFA-UHFFFAOYSA-N
MW226.39 g/mol
LogP2.66
Rot. Bonds3

About 4,4-dimethyl-3-(2-methylpropylamino)thiane-3-carbonitrile

4,4-dimethyl-3-(2-methylpropylamino)thiane-3-carbonitrile (PubChem CID 79948654) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 4,4-dimethyl-3-(2-methylpropylamino)thiane-3-carbonitrile.

Molecular Properties

Compound Name4,4-dimethyl-3-(2-methylpropylamino)thiane-3-carbonitrile
PubChem CID79948654
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name4,4-dimethyl-3-(2-methylpropylamino)thiane-3-carbonitrile
SMILESCC(C)CNC1(C#N)CSCCC1(C)C
InChIInChI=1S/C12H22N2S/c1-10(2)7-14-12(8-13)9-15-6-5-11(12,3)4/h10,14H,5-7,9H2,1-4H3
InChIKeySHALVSMOIJVXFA-UHFFFAOYSA-N
XLogP2.66
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4,4-dimethyl-3-(2-methylpropylamino)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-(2-methylpropylamino)thiane-3-carbonitrile?
The IUPAC name of 4,4-dimethyl-3-(2-methylpropylamino)thiane-3-carbonitrile (CID 79948654) is 4,4-dimethyl-3-(2-methylpropylamino)thiane-3-carbonitrile.
What is the SMILES notation for 4,4-dimethyl-3-(2-methylpropylamino)thiane-3-carbonitrile?
The canonical SMILES for 4,4-dimethyl-3-(2-methylpropylamino)thiane-3-carbonitrile is CC(C)CNC1(C#N)CSCCC1(C)C.
What is the InChIKey of 4,4-dimethyl-3-(2-methylpropylamino)thiane-3-carbonitrile?
The InChIKey is SHALVSMOIJVXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-10(2)7-14-12(8-13)9-15-6-5-11(12,3)4/h10,14H,5-7,9H2,1-4H3.
What are the key properties of 4,4-dimethyl-3-(2-methylpropylamino)thiane-3-carbonitrile?
4,4-dimethyl-3-(2-methylpropylamino)thiane-3-carbonitrile has a molecular weight of 226.39 g/mol, XLogP of 2.66, 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-(2-methylpropylamino)thiane-3-carbonitrile is sourced from PubChem (CID 79948654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).