3-(methylamino)thiane-3-carbonitrile

C7H12N2S — CID 62872578

IUPAC3-(methylamino)thiane-3-carbonitrile
SMILESCNC1(C#N)CCCSC1
InChIInChI=1S/C7H12N2S/c1-9-7(5-8)3-2-4-10-6-7/h9H,2-4,6H2,1H3
InChIKeyWTPWGMHRHOSGHF-UHFFFAOYSA-N
MW156.25 g/mol
LogP1.00
Rot. Bonds1

About 3-(methylamino)thiane-3-carbonitrile

3-(methylamino)thiane-3-carbonitrile (PubChem CID 62872578) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is 3-(methylamino)thiane-3-carbonitrile.

Molecular Properties

Compound Name3-(methylamino)thiane-3-carbonitrile
PubChem CID62872578
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name3-(methylamino)thiane-3-carbonitrile
SMILESCNC1(C#N)CCCSC1
InChIInChI=1S/C7H12N2S/c1-9-7(5-8)3-2-4-10-6-7/h9H,2-4,6H2,1H3
InChIKeyWTPWGMHRHOSGHF-UHFFFAOYSA-N
XLogP1.00
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)thiane-3-carbonitrile?
The IUPAC name of 3-(methylamino)thiane-3-carbonitrile (CID 62872578) is 3-(methylamino)thiane-3-carbonitrile.
What is the SMILES notation for 3-(methylamino)thiane-3-carbonitrile?
The canonical SMILES for 3-(methylamino)thiane-3-carbonitrile is CNC1(C#N)CCCSC1.
What is the InChIKey of 3-(methylamino)thiane-3-carbonitrile?
The InChIKey is WTPWGMHRHOSGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S/c1-9-7(5-8)3-2-4-10-6-7/h9H,2-4,6H2,1H3.
What are the key properties of 3-(methylamino)thiane-3-carbonitrile?
3-(methylamino)thiane-3-carbonitrile has a molecular weight of 156.25 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)thiane-3-carbonitrile is sourced from PubChem (CID 62872578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).