5,5-dimethyl-3-(prop-2-enylamino)thiane-3-carbonitrile

C11H18N2S — CID 79946696

IUPAC5,5-dimethyl-3-(prop-2-enylamino)thiane-3-carbonitrile
SMILESC=CCNC1(C#N)CSCC(C)(C)C1
InChIInChI=1S/C11H18N2S/c1-4-5-13-11(7-12)6-10(2,3)8-14-9-11/h4,13H,1,5-6,8-9H2,2-3H3
InChIKeyRULKBOBSORFYDJ-UHFFFAOYSA-N
MW210.35 g/mol
LogP2.19
Rot. Bonds3

About 5,5-dimethyl-3-(prop-2-enylamino)thiane-3-carbonitrile

5,5-dimethyl-3-(prop-2-enylamino)thiane-3-carbonitrile (PubChem CID 79946696) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is 5,5-dimethyl-3-(prop-2-enylamino)thiane-3-carbonitrile.

Molecular Properties

Compound Name5,5-dimethyl-3-(prop-2-enylamino)thiane-3-carbonitrile
PubChem CID79946696
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC Name5,5-dimethyl-3-(prop-2-enylamino)thiane-3-carbonitrile
SMILESC=CCNC1(C#N)CSCC(C)(C)C1
InChIInChI=1S/C11H18N2S/c1-4-5-13-11(7-12)6-10(2,3)8-14-9-11/h4,13H,1,5-6,8-9H2,2-3H3
InChIKeyRULKBOBSORFYDJ-UHFFFAOYSA-N
XLogP2.19
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(prop-2-enylamino)thiane-3-carbonitrile?
The IUPAC name of 5,5-dimethyl-3-(prop-2-enylamino)thiane-3-carbonitrile (CID 79946696) is 5,5-dimethyl-3-(prop-2-enylamino)thiane-3-carbonitrile.
What is the SMILES notation for 5,5-dimethyl-3-(prop-2-enylamino)thiane-3-carbonitrile?
The canonical SMILES for 5,5-dimethyl-3-(prop-2-enylamino)thiane-3-carbonitrile is C=CCNC1(C#N)CSCC(C)(C)C1.
What is the InChIKey of 5,5-dimethyl-3-(prop-2-enylamino)thiane-3-carbonitrile?
The InChIKey is RULKBOBSORFYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S/c1-4-5-13-11(7-12)6-10(2,3)8-14-9-11/h4,13H,1,5-6,8-9H2,2-3H3.
What are the key properties of 5,5-dimethyl-3-(prop-2-enylamino)thiane-3-carbonitrile?
5,5-dimethyl-3-(prop-2-enylamino)thiane-3-carbonitrile has a molecular weight of 210.35 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(prop-2-enylamino)thiane-3-carbonitrile is sourced from PubChem (CID 79946696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).