4,4-dimethyl-3-(prop-2-enylamino)thiane-3-carbonitrile

C11H18N2S — CID 79948829

IUPAC4,4-dimethyl-3-(prop-2-enylamino)thiane-3-carbonitrile
SMILESC=CCNC1(C#N)CSCCC1(C)C
InChIInChI=1S/C11H18N2S/c1-4-6-13-11(8-12)9-14-7-5-10(11,2)3/h4,13H,1,5-7,9H2,2-3H3
InChIKeyDQFQOJBKHGHPBB-UHFFFAOYSA-N
MW210.35 g/mol
LogP2.19
Rot. Bonds3

About 4,4-dimethyl-3-(prop-2-enylamino)thiane-3-carbonitrile

4,4-dimethyl-3-(prop-2-enylamino)thiane-3-carbonitrile (PubChem CID 79948829) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is 4,4-dimethyl-3-(prop-2-enylamino)thiane-3-carbonitrile.

Molecular Properties

Compound Name4,4-dimethyl-3-(prop-2-enylamino)thiane-3-carbonitrile
PubChem CID79948829
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC Name4,4-dimethyl-3-(prop-2-enylamino)thiane-3-carbonitrile
SMILESC=CCNC1(C#N)CSCCC1(C)C
InChIInChI=1S/C11H18N2S/c1-4-6-13-11(8-12)9-14-7-5-10(11,2)3/h4,13H,1,5-7,9H2,2-3H3
InChIKeyDQFQOJBKHGHPBB-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 4,4-dimethyl-3-(prop-2-enylamino)thiane-3-carbonitrile?
The IUPAC name of 4,4-dimethyl-3-(prop-2-enylamino)thiane-3-carbonitrile (CID 79948829) is 4,4-dimethyl-3-(prop-2-enylamino)thiane-3-carbonitrile.
What is the SMILES notation for 4,4-dimethyl-3-(prop-2-enylamino)thiane-3-carbonitrile?
The canonical SMILES for 4,4-dimethyl-3-(prop-2-enylamino)thiane-3-carbonitrile is C=CCNC1(C#N)CSCCC1(C)C.
What is the InChIKey of 4,4-dimethyl-3-(prop-2-enylamino)thiane-3-carbonitrile?
The InChIKey is DQFQOJBKHGHPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S/c1-4-6-13-11(8-12)9-14-7-5-10(11,2)3/h4,13H,1,5-7,9H2,2-3H3.
What are the key properties of 4,4-dimethyl-3-(prop-2-enylamino)thiane-3-carbonitrile?
4,4-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 4,4-dimethyl-3-(prop-2-enylamino)thiane-3-carbonitrile is sourced from PubChem (CID 79948829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).