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

C9H14N2S — CID 62873108

IUPAC3-(prop-2-enylamino)thiane-3-carbonitrile
SMILESC=CCNC1(C#N)CCCSC1
InChIInChI=1S/C9H14N2S/c1-2-5-11-9(7-10)4-3-6-12-8-9/h2,11H,1,3-6,8H2
InChIKeyAHTAFSUETOASFQ-UHFFFAOYSA-N
MW182.29 g/mol
LogP1.55
Rot. Bonds3

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

3-(prop-2-enylamino)thiane-3-carbonitrile (PubChem CID 62873108) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 3-(prop-2-enylamino)thiane-3-carbonitrile.

Molecular Properties

Compound Name3-(prop-2-enylamino)thiane-3-carbonitrile
PubChem CID62873108
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name3-(prop-2-enylamino)thiane-3-carbonitrile
SMILESC=CCNC1(C#N)CCCSC1
InChIInChI=1S/C9H14N2S/c1-2-5-11-9(7-10)4-3-6-12-8-9/h2,11H,1,3-6,8H2
InChIKeyAHTAFSUETOASFQ-UHFFFAOYSA-N
XLogP1.55
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 51.55
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 3-(prop-2-enylamino)thiane-3-carbonitrile?
The IUPAC name of 3-(prop-2-enylamino)thiane-3-carbonitrile (CID 62873108) is 3-(prop-2-enylamino)thiane-3-carbonitrile.
What is the SMILES notation for 3-(prop-2-enylamino)thiane-3-carbonitrile?
The canonical SMILES for 3-(prop-2-enylamino)thiane-3-carbonitrile is C=CCNC1(C#N)CCCSC1.
What is the InChIKey of 3-(prop-2-enylamino)thiane-3-carbonitrile?
The InChIKey is AHTAFSUETOASFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-2-5-11-9(7-10)4-3-6-12-8-9/h2,11H,1,3-6,8H2.
What are the key properties of 3-(prop-2-enylamino)thiane-3-carbonitrile?
3-(prop-2-enylamino)thiane-3-carbonitrile has a molecular weight of 182.29 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-enylamino)thiane-3-carbonitrile is sourced from PubChem (CID 62873108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).