4-(propylamino)thiane-4-carbonitrile

C9H16N2S — CID 61320038

IUPAC4-(propylamino)thiane-4-carbonitrile
SMILESCCCNC1(C#N)CCSCC1
InChIInChI=1S/C9H16N2S/c1-2-5-11-9(8-10)3-6-12-7-4-9/h11H,2-7H2,1H3
InChIKeyADDWGPFAOYWNGK-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.78
Rot. Bonds3

About 4-(propylamino)thiane-4-carbonitrile

4-(propylamino)thiane-4-carbonitrile (PubChem CID 61320038) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 4-(propylamino)thiane-4-carbonitrile.

Molecular Properties

Compound Name4-(propylamino)thiane-4-carbonitrile
PubChem CID61320038
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name4-(propylamino)thiane-4-carbonitrile
SMILESCCCNC1(C#N)CCSCC1
InChIInChI=1S/C9H16N2S/c1-2-5-11-9(8-10)3-6-12-7-4-9/h11H,2-7H2,1H3
InChIKeyADDWGPFAOYWNGK-UHFFFAOYSA-N
XLogP1.78
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(propylamino)thiane-4-carbonitrile?
The IUPAC name of 4-(propylamino)thiane-4-carbonitrile (CID 61320038) is 4-(propylamino)thiane-4-carbonitrile.
What is the SMILES notation for 4-(propylamino)thiane-4-carbonitrile?
The canonical SMILES for 4-(propylamino)thiane-4-carbonitrile is CCCNC1(C#N)CCSCC1.
What is the InChIKey of 4-(propylamino)thiane-4-carbonitrile?
The InChIKey is ADDWGPFAOYWNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-2-5-11-9(8-10)3-6-12-7-4-9/h11H,2-7H2,1H3.
What are the key properties of 4-(propylamino)thiane-4-carbonitrile?
4-(propylamino)thiane-4-carbonitrile has a molecular weight of 184.31 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propylamino)thiane-4-carbonitrile is sourced from PubChem (CID 61320038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).