(3S,4R)-6-amino-2-imino-4-phenyl-3,4-dihydrothiopyran-3,5-dicarbonitrile

C13H10N4S — CID 7068901

IUPAC(3S,4R)-6-amino-2-imino-4-phenyl-3,4-dihydrothiopyran-3,5-dicarbonitrile
SMILES[H]/N=C1\SC(N)=C(C#N)[C@@H](c2ccccc2)[C@H]1C#N
InChIInChI=1S/C13H10N4S/c14-6-9-11(8-4-2-1-3-5-8)10(7-15)13(17)18-12(9)16/h1-5,9,11,16H,17H2/b16-12-/t9-,11+/m1/s1
InChIKeyARRSYTDITDLIPW-LULWHGEESA-N
MW254.32 g/mol
LogP2.33
Rot. Bonds1

About (3S,4R)-6-amino-2-imino-4-phenyl-3,4-dihydrothiopyran-3,5-dicarbonitrile

(3S,4R)-6-amino-2-imino-4-phenyl-3,4-dihydrothiopyran-3,5-dicarbonitrile (PubChem CID 7068901) has the molecular formula C13H10N4S and a molecular weight of 254.32 g/mol. Its IUPAC name is (3S,4R)-6-amino-2-imino-4-phenyl-3,4-dihydrothiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name(3S,4R)-6-amino-2-imino-4-phenyl-3,4-dihydrothiopyran-3,5-dicarbonitrile
PubChem CID7068901
Molecular FormulaC13H10N4S
Molecular Weight254.32 g/mol
Exact Mass254.06
IUPAC Name(3S,4R)-6-amino-2-imino-4-phenyl-3,4-dihydrothiopyran-3,5-dicarbonitrile
SMILES[H]/N=C1\SC(N)=C(C#N)[C@@H](c2ccccc2)[C@H]1C#N
InChIInChI=1S/C13H10N4S/c14-6-9-11(8-4-2-1-3-5-8)10(7-15)13(17)18-12(9)16/h1-5,9,11,16H,17H2/b16-12-/t9-,11+/m1/s1
InChIKeyARRSYTDITDLIPW-LULWHGEESA-N
XLogP2.33
TPSA97.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-6-amino-2-imino-4-phenyl-3,4-dihydrothiopyran-3,5-dicarbonitrile?
The IUPAC name of (3S,4R)-6-amino-2-imino-4-phenyl-3,4-dihydrothiopyran-3,5-dicarbonitrile (CID 7068901) is (3S,4R)-6-amino-2-imino-4-phenyl-3,4-dihydrothiopyran-3,5-dicarbonitrile.
What is the SMILES notation for (3S,4R)-6-amino-2-imino-4-phenyl-3,4-dihydrothiopyran-3,5-dicarbonitrile?
The canonical SMILES for (3S,4R)-6-amino-2-imino-4-phenyl-3,4-dihydrothiopyran-3,5-dicarbonitrile is [H]/N=C1\SC(N)=C(C#N)[C@@H](c2ccccc2)[C@H]1C#N.
What is the InChIKey of (3S,4R)-6-amino-2-imino-4-phenyl-3,4-dihydrothiopyran-3,5-dicarbonitrile?
The InChIKey is ARRSYTDITDLIPW-LULWHGEESA-N. The full InChI is InChI=1S/C13H10N4S/c14-6-9-11(8-4-2-1-3-5-8)10(7-15)13(17)18-12(9)16/h1-5,9,11,16H,17H2/b16-12-/t9-,11+/m1/s1.
What are the key properties of (3S,4R)-6-amino-2-imino-4-phenyl-3,4-dihydrothiopyran-3,5-dicarbonitrile?
(3S,4R)-6-amino-2-imino-4-phenyl-3,4-dihydrothiopyran-3,5-dicarbonitrile has a molecular weight of 254.32 g/mol, XLogP of 2.33, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-6-amino-2-imino-4-phenyl-3,4-dihydrothiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 7068901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).