4-(prop-2-enylamino)thiane-4-carbonitrile

C9H14N2S — CID 62354454

IUPAC4-(prop-2-enylamino)thiane-4-carbonitrile
SMILESC=CCNC1(C#N)CCSCC1
InChIInChI=1S/C9H14N2S/c1-2-5-11-9(8-10)3-6-12-7-4-9/h2,11H,1,3-7H2
InChIKeyQAASILYDIQVKQM-UHFFFAOYSA-N
MW182.29 g/mol
LogP1.55
Rot. Bonds3

About 4-(prop-2-enylamino)thiane-4-carbonitrile

4-(prop-2-enylamino)thiane-4-carbonitrile (PubChem CID 62354454) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 4-(prop-2-enylamino)thiane-4-carbonitrile.

Molecular Properties

Compound Name4-(prop-2-enylamino)thiane-4-carbonitrile
PubChem CID62354454
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name4-(prop-2-enylamino)thiane-4-carbonitrile
SMILESC=CCNC1(C#N)CCSCC1
InChIInChI=1S/C9H14N2S/c1-2-5-11-9(8-10)3-6-12-7-4-9/h2,11H,1,3-7H2
InChIKeyQAASILYDIQVKQM-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 4-(prop-2-enylamino)thiane-4-carbonitrile?
The IUPAC name of 4-(prop-2-enylamino)thiane-4-carbonitrile (CID 62354454) is 4-(prop-2-enylamino)thiane-4-carbonitrile.
What is the SMILES notation for 4-(prop-2-enylamino)thiane-4-carbonitrile?
The canonical SMILES for 4-(prop-2-enylamino)thiane-4-carbonitrile is C=CCNC1(C#N)CCSCC1.
What is the InChIKey of 4-(prop-2-enylamino)thiane-4-carbonitrile?
The InChIKey is QAASILYDIQVKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-2-5-11-9(8-10)3-6-12-7-4-9/h2,11H,1,3-7H2.
What are the key properties of 4-(prop-2-enylamino)thiane-4-carbonitrile?
4-(prop-2-enylamino)thiane-4-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 4-(prop-2-enylamino)thiane-4-carbonitrile is sourced from PubChem (CID 62354454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).