3-(butan-2-ylamino)-4,4-dimethylthiane-3-carbonitrile

C12H22N2S — CID 79948745

IUPAC3-(butan-2-ylamino)-4,4-dimethylthiane-3-carbonitrile
SMILESCCC(C)NC1(C#N)CSCCC1(C)C
InChIInChI=1S/C12H22N2S/c1-5-10(2)14-12(8-13)9-15-7-6-11(12,3)4/h10,14H,5-7,9H2,1-4H3
InChIKeyGJJOVKCJCBQKHX-UHFFFAOYSA-N
MW226.39 g/mol
LogP2.80
Rot. Bonds3

About 3-(butan-2-ylamino)-4,4-dimethylthiane-3-carbonitrile

3-(butan-2-ylamino)-4,4-dimethylthiane-3-carbonitrile (PubChem CID 79948745) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 3-(butan-2-ylamino)-4,4-dimethylthiane-3-carbonitrile.

Molecular Properties

Compound Name3-(butan-2-ylamino)-4,4-dimethylthiane-3-carbonitrile
PubChem CID79948745
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name3-(butan-2-ylamino)-4,4-dimethylthiane-3-carbonitrile
SMILESCCC(C)NC1(C#N)CSCCC1(C)C
InChIInChI=1S/C12H22N2S/c1-5-10(2)14-12(8-13)9-15-7-6-11(12,3)4/h10,14H,5-7,9H2,1-4H3
InChIKeyGJJOVKCJCBQKHX-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-ylamino)-4,4-dimethylthiane-3-carbonitrile?
The IUPAC name of 3-(butan-2-ylamino)-4,4-dimethylthiane-3-carbonitrile (CID 79948745) is 3-(butan-2-ylamino)-4,4-dimethylthiane-3-carbonitrile.
What is the SMILES notation for 3-(butan-2-ylamino)-4,4-dimethylthiane-3-carbonitrile?
The canonical SMILES for 3-(butan-2-ylamino)-4,4-dimethylthiane-3-carbonitrile is CCC(C)NC1(C#N)CSCCC1(C)C.
What is the InChIKey of 3-(butan-2-ylamino)-4,4-dimethylthiane-3-carbonitrile?
The InChIKey is GJJOVKCJCBQKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-5-10(2)14-12(8-13)9-15-7-6-11(12,3)4/h10,14H,5-7,9H2,1-4H3.
What are the key properties of 3-(butan-2-ylamino)-4,4-dimethylthiane-3-carbonitrile?
3-(butan-2-ylamino)-4,4-dimethylthiane-3-carbonitrile has a molecular weight of 226.39 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-ylamino)-4,4-dimethylthiane-3-carbonitrile is sourced from PubChem (CID 79948745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).