4-(benzylamino)thiane-4-carbonitrile

C13H16N2S — CID 61317785

IUPAC4-(benzylamino)thiane-4-carbonitrile
SMILESN#CC1(NCc2ccccc2)CCSCC1
InChIInChI=1S/C13H16N2S/c14-11-13(6-8-16-9-7-13)15-10-12-4-2-1-3-5-12/h1-5,15H,6-10H2
InChIKeyGSPPPAXCWOSFLG-UHFFFAOYSA-N
MW232.35 g/mol
LogP2.57
Rot. Bonds3

About 4-(benzylamino)thiane-4-carbonitrile

4-(benzylamino)thiane-4-carbonitrile (PubChem CID 61317785) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 4-(benzylamino)thiane-4-carbonitrile.

Molecular Properties

Compound Name4-(benzylamino)thiane-4-carbonitrile
PubChem CID61317785
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name4-(benzylamino)thiane-4-carbonitrile
SMILESN#CC1(NCc2ccccc2)CCSCC1
InChIInChI=1S/C13H16N2S/c14-11-13(6-8-16-9-7-13)15-10-12-4-2-1-3-5-12/h1-5,15H,6-10H2
InChIKeyGSPPPAXCWOSFLG-UHFFFAOYSA-N
XLogP2.57
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)thiane-4-carbonitrile?
The IUPAC name of 4-(benzylamino)thiane-4-carbonitrile (CID 61317785) is 4-(benzylamino)thiane-4-carbonitrile.
What is the SMILES notation for 4-(benzylamino)thiane-4-carbonitrile?
The canonical SMILES for 4-(benzylamino)thiane-4-carbonitrile is N#CC1(NCc2ccccc2)CCSCC1.
What is the InChIKey of 4-(benzylamino)thiane-4-carbonitrile?
The InChIKey is GSPPPAXCWOSFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c14-11-13(6-8-16-9-7-13)15-10-12-4-2-1-3-5-12/h1-5,15H,6-10H2.
What are the key properties of 4-(benzylamino)thiane-4-carbonitrile?
4-(benzylamino)thiane-4-carbonitrile has a molecular weight of 232.35 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)thiane-4-carbonitrile is sourced from PubChem (CID 61317785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).