2-methyl-3-(prop-2-enylamino)thiane-3-carbonitrile

C10H16N2S — CID 79952237

IUPAC2-methyl-3-(prop-2-enylamino)thiane-3-carbonitrile
SMILESC=CCNC1(C#N)CCCSC1C
InChIInChI=1S/C10H16N2S/c1-3-6-12-10(8-11)5-4-7-13-9(10)2/h3,9,12H,1,4-7H2,2H3
InChIKeyQPDGBBCHNNUJQZ-UHFFFAOYSA-N
MW196.32 g/mol
LogP1.94
Rot. Bonds3

About 2-methyl-3-(prop-2-enylamino)thiane-3-carbonitrile

2-methyl-3-(prop-2-enylamino)thiane-3-carbonitrile (PubChem CID 79952237) has the molecular formula C10H16N2S and a molecular weight of 196.32 g/mol. Its IUPAC name is 2-methyl-3-(prop-2-enylamino)thiane-3-carbonitrile.

Molecular Properties

Compound Name2-methyl-3-(prop-2-enylamino)thiane-3-carbonitrile
PubChem CID79952237
Molecular FormulaC10H16N2S
Molecular Weight196.32 g/mol
Exact Mass196.10
IUPAC Name2-methyl-3-(prop-2-enylamino)thiane-3-carbonitrile
SMILESC=CCNC1(C#N)CCCSC1C
InChIInChI=1S/C10H16N2S/c1-3-6-12-10(8-11)5-4-7-13-9(10)2/h3,9,12H,1,4-7H2,2H3
InChIKeyQPDGBBCHNNUJQZ-UHFFFAOYSA-N
XLogP1.94
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 51.94
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 2-methyl-3-(prop-2-enylamino)thiane-3-carbonitrile?
The IUPAC name of 2-methyl-3-(prop-2-enylamino)thiane-3-carbonitrile (CID 79952237) is 2-methyl-3-(prop-2-enylamino)thiane-3-carbonitrile.
What is the SMILES notation for 2-methyl-3-(prop-2-enylamino)thiane-3-carbonitrile?
The canonical SMILES for 2-methyl-3-(prop-2-enylamino)thiane-3-carbonitrile is C=CCNC1(C#N)CCCSC1C.
What is the InChIKey of 2-methyl-3-(prop-2-enylamino)thiane-3-carbonitrile?
The InChIKey is QPDGBBCHNNUJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S/c1-3-6-12-10(8-11)5-4-7-13-9(10)2/h3,9,12H,1,4-7H2,2H3.
What are the key properties of 2-methyl-3-(prop-2-enylamino)thiane-3-carbonitrile?
2-methyl-3-(prop-2-enylamino)thiane-3-carbonitrile has a molecular weight of 196.32 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(prop-2-enylamino)thiane-3-carbonitrile is sourced from PubChem (CID 79952237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).