4,4-dimethyl-3-(propan-2-ylamino)thiane-3-carbonitrile

C11H20N2S — CID 79948739

IUPAC4,4-dimethyl-3-(propan-2-ylamino)thiane-3-carbonitrile
SMILESCC(C)NC1(C#N)CSCCC1(C)C
InChIInChI=1S/C11H20N2S/c1-9(2)13-11(7-12)8-14-6-5-10(11,3)4/h9,13H,5-6,8H2,1-4H3
InChIKeyZHQCIHKCCWRUIA-UHFFFAOYSA-N
MW212.36 g/mol
LogP2.41
Rot. Bonds2

About 4,4-dimethyl-3-(propan-2-ylamino)thiane-3-carbonitrile

4,4-dimethyl-3-(propan-2-ylamino)thiane-3-carbonitrile (PubChem CID 79948739) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 4,4-dimethyl-3-(propan-2-ylamino)thiane-3-carbonitrile.

Molecular Properties

Compound Name4,4-dimethyl-3-(propan-2-ylamino)thiane-3-carbonitrile
PubChem CID79948739
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name4,4-dimethyl-3-(propan-2-ylamino)thiane-3-carbonitrile
SMILESCC(C)NC1(C#N)CSCCC1(C)C
InChIInChI=1S/C11H20N2S/c1-9(2)13-11(7-12)8-14-6-5-10(11,3)4/h9,13H,5-6,8H2,1-4H3
InChIKeyZHQCIHKCCWRUIA-UHFFFAOYSA-N
XLogP2.41
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-(propan-2-ylamino)thiane-3-carbonitrile?
The IUPAC name of 4,4-dimethyl-3-(propan-2-ylamino)thiane-3-carbonitrile (CID 79948739) is 4,4-dimethyl-3-(propan-2-ylamino)thiane-3-carbonitrile.
What is the SMILES notation for 4,4-dimethyl-3-(propan-2-ylamino)thiane-3-carbonitrile?
The canonical SMILES for 4,4-dimethyl-3-(propan-2-ylamino)thiane-3-carbonitrile is CC(C)NC1(C#N)CSCCC1(C)C.
What is the InChIKey of 4,4-dimethyl-3-(propan-2-ylamino)thiane-3-carbonitrile?
The InChIKey is ZHQCIHKCCWRUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-9(2)13-11(7-12)8-14-6-5-10(11,3)4/h9,13H,5-6,8H2,1-4H3.
What are the key properties of 4,4-dimethyl-3-(propan-2-ylamino)thiane-3-carbonitrile?
4,4-dimethyl-3-(propan-2-ylamino)thiane-3-carbonitrile has a molecular weight of 212.36 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(propan-2-ylamino)thiane-3-carbonitrile is sourced from PubChem (CID 79948739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).