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

C11H8N4OS — CID 6921898

IUPAC(3R,4S)-6-amino-4-(furan-2-yl)-2-imino-3,4-dihydrothiopyran-3,5-dicarbonitrile
SMILES[H]/N=C1\SC(N)=C(C#N)[C@@H](c2ccco2)[C@@H]1C#N
InChIInChI=1S/C11H8N4OS/c12-4-6-9(8-2-1-3-16-8)7(5-13)11(15)17-10(6)14/h1-3,6,9,14H,15H2/b14-10-/t6-,9-/m0/s1
InChIKeyITUXABNSDZHFQK-OMRRAOTGSA-N
MW244.28 g/mol
LogP1.92
Rot. Bonds1

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

(3R,4S)-6-amino-4-(furan-2-yl)-2-imino-3,4-dihydrothiopyran-3,5-dicarbonitrile (PubChem CID 6921898) has the molecular formula C11H8N4OS and a molecular weight of 244.28 g/mol. Its IUPAC name is (3R,4S)-6-amino-4-(furan-2-yl)-2-imino-3,4-dihydrothiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name(3R,4S)-6-amino-4-(furan-2-yl)-2-imino-3,4-dihydrothiopyran-3,5-dicarbonitrile
PubChem CID6921898
Molecular FormulaC11H8N4OS
Molecular Weight244.28 g/mol
Exact Mass244.04
IUPAC Name(3R,4S)-6-amino-4-(furan-2-yl)-2-imino-3,4-dihydrothiopyran-3,5-dicarbonitrile
SMILES[H]/N=C1\SC(N)=C(C#N)[C@@H](c2ccco2)[C@@H]1C#N
InChIInChI=1S/C11H8N4OS/c12-4-6-9(8-2-1-3-16-8)7(5-13)11(15)17-10(6)14/h1-3,6,9,14H,15H2/b14-10-/t6-,9-/m0/s1
InChIKeyITUXABNSDZHFQK-OMRRAOTGSA-N
XLogP1.92
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (3R,4S)-6-amino-4-(furan-2-yl)-2-imino-3,4-dihydrothiopyran-3,5-dicarbonitrile?
The IUPAC name of (3R,4S)-6-amino-4-(furan-2-yl)-2-imino-3,4-dihydrothiopyran-3,5-dicarbonitrile (CID 6921898) is (3R,4S)-6-amino-4-(furan-2-yl)-2-imino-3,4-dihydrothiopyran-3,5-dicarbonitrile.
What is the SMILES notation for (3R,4S)-6-amino-4-(furan-2-yl)-2-imino-3,4-dihydrothiopyran-3,5-dicarbonitrile?
The canonical SMILES for (3R,4S)-6-amino-4-(furan-2-yl)-2-imino-3,4-dihydrothiopyran-3,5-dicarbonitrile is [H]/N=C1\SC(N)=C(C#N)[C@@H](c2ccco2)[C@@H]1C#N.
What is the InChIKey of (3R,4S)-6-amino-4-(furan-2-yl)-2-imino-3,4-dihydrothiopyran-3,5-dicarbonitrile?
The InChIKey is ITUXABNSDZHFQK-OMRRAOTGSA-N. The full InChI is InChI=1S/C11H8N4OS/c12-4-6-9(8-2-1-3-16-8)7(5-13)11(15)17-10(6)14/h1-3,6,9,14H,15H2/b14-10-/t6-,9-/m0/s1.
What are the key properties of (3R,4S)-6-amino-4-(furan-2-yl)-2-imino-3,4-dihydrothiopyran-3,5-dicarbonitrile?
(3R,4S)-6-amino-4-(furan-2-yl)-2-imino-3,4-dihydrothiopyran-3,5-dicarbonitrile has a molecular weight of 244.28 g/mol, XLogP of 1.92, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-6-amino-4-(furan-2-yl)-2-imino-3,4-dihydrothiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 6921898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).