4-(methylamino)thiane-4-carbonitrile

C7H12N2S — CID 61320037

IUPAC4-(methylamino)thiane-4-carbonitrile
SMILESCNC1(C#N)CCSCC1
InChIInChI=1S/C7H12N2S/c1-9-7(6-8)2-4-10-5-3-7/h9H,2-5H2,1H3
InChIKeyFPDLYKDDONYTGN-UHFFFAOYSA-N
MW156.25 g/mol
LogP1.00
Rot. Bonds1

About 4-(methylamino)thiane-4-carbonitrile

4-(methylamino)thiane-4-carbonitrile (PubChem CID 61320037) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is 4-(methylamino)thiane-4-carbonitrile.

Molecular Properties

Compound Name4-(methylamino)thiane-4-carbonitrile
PubChem CID61320037
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name4-(methylamino)thiane-4-carbonitrile
SMILESCNC1(C#N)CCSCC1
InChIInChI=1S/C7H12N2S/c1-9-7(6-8)2-4-10-5-3-7/h9H,2-5H2,1H3
InChIKeyFPDLYKDDONYTGN-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 4-(methylamino)thiane-4-carbonitrile?
The IUPAC name of 4-(methylamino)thiane-4-carbonitrile (CID 61320037) is 4-(methylamino)thiane-4-carbonitrile.
What is the SMILES notation for 4-(methylamino)thiane-4-carbonitrile?
The canonical SMILES for 4-(methylamino)thiane-4-carbonitrile is CNC1(C#N)CCSCC1.
What is the InChIKey of 4-(methylamino)thiane-4-carbonitrile?
The InChIKey is FPDLYKDDONYTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S/c1-9-7(6-8)2-4-10-5-3-7/h9H,2-5H2,1H3.
What are the key properties of 4-(methylamino)thiane-4-carbonitrile?
4-(methylamino)thiane-4-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 4-(methylamino)thiane-4-carbonitrile is sourced from PubChem (CID 61320037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).