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

C13H9N5O2S — CID 7068825

IUPAC(3R,4S)-6-amino-2-imino-4-(4-nitrophenyl)-3,4-dihydrothiopyran-3,5-dicarbonitrile
SMILES[H]/N=C1\SC(N)=C(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1C#N
InChIInChI=1S/C13H9N5O2S/c14-5-9-11(10(6-15)13(17)21-12(9)16)7-1-3-8(4-2-7)18(19)20/h1-4,9,11,16H,17H2/b16-12-/t9-,11+/m0/s1
InChIKeySPUTXWNRJBRUAM-ZTZWZQOXSA-N
MW299.32 g/mol
LogP2.24
Rot. Bonds2

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

(3R,4S)-6-amino-2-imino-4-(4-nitrophenyl)-3,4-dihydrothiopyran-3,5-dicarbonitrile (PubChem CID 7068825) has the molecular formula C13H9N5O2S and a molecular weight of 299.32 g/mol. Its IUPAC name is (3R,4S)-6-amino-2-imino-4-(4-nitrophenyl)-3,4-dihydrothiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name(3R,4S)-6-amino-2-imino-4-(4-nitrophenyl)-3,4-dihydrothiopyran-3,5-dicarbonitrile
PubChem CID7068825
Molecular FormulaC13H9N5O2S
Molecular Weight299.32 g/mol
Exact Mass299.05
IUPAC Name(3R,4S)-6-amino-2-imino-4-(4-nitrophenyl)-3,4-dihydrothiopyran-3,5-dicarbonitrile
SMILES[H]/N=C1\SC(N)=C(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1C#N
InChIInChI=1S/C13H9N5O2S/c14-5-9-11(10(6-15)13(17)21-12(9)16)7-1-3-8(4-2-7)18(19)20/h1-4,9,11,16H,17H2/b16-12-/t9-,11+/m0/s1
InChIKeySPUTXWNRJBRUAM-ZTZWZQOXSA-N
XLogP2.24
TPSA140.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-6-amino-2-imino-4-phenyl-3,4-dihydrothiopyran-3,5-dicarbonitrile
CID 7068901
methyl (3R,4R)-6-amino-5-cyano-4-(4-fluorophenyl)-2-imino-3,4-dihydrothiopyran-3-carboxylate
CID 6948295
6-imino-3-methyl-4-(4-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 91145623
methyl 2-amino-3-cyano-5-nitro-4,6-bis(4-nitrophenyl)cyclohexene-1-carboxylate
CID 102427797
N'-[6-[(Z)-[chloro(dimethylamino)methylidene]amino]-3,5-dicyano-4-(4-nitrophenyl)-4H-thiopyran-2-yl]-N,N-dimethylcarbamimidoyl chloride
CID 6326323
2-imino-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile
CID 91934229
methyl 3-cyano-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 12990334
5-amino-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile
CID 56851655
(4S)-6-amino-4-(4-nitrophenyl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 672885
2-amino-4,6-bis(4-chlorophenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile
CID 10950203
[[(2S,4E)-4-(carbamothioylhydrazinylidene)-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]thiourea
CID 125115576
(2R,6R,7R,9S,13S,14R)-7,14-bis(4-nitrophenyl)-4,11-dioxa-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 98538079

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-6-amino-2-imino-4-(4-nitrophenyl)-3,4-dihydrothiopyran-3,5-dicarbonitrile?
The IUPAC name of (3R,4S)-6-amino-2-imino-4-(4-nitrophenyl)-3,4-dihydrothiopyran-3,5-dicarbonitrile (CID 7068825) is (3R,4S)-6-amino-2-imino-4-(4-nitrophenyl)-3,4-dihydrothiopyran-3,5-dicarbonitrile.
What is the SMILES notation for (3R,4S)-6-amino-2-imino-4-(4-nitrophenyl)-3,4-dihydrothiopyran-3,5-dicarbonitrile?
The canonical SMILES for (3R,4S)-6-amino-2-imino-4-(4-nitrophenyl)-3,4-dihydrothiopyran-3,5-dicarbonitrile is [H]/N=C1\SC(N)=C(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1C#N.
What is the InChIKey of (3R,4S)-6-amino-2-imino-4-(4-nitrophenyl)-3,4-dihydrothiopyran-3,5-dicarbonitrile?
The InChIKey is SPUTXWNRJBRUAM-ZTZWZQOXSA-N. The full InChI is InChI=1S/C13H9N5O2S/c14-5-9-11(10(6-15)13(17)21-12(9)16)7-1-3-8(4-2-7)18(19)20/h1-4,9,11,16H,17H2/b16-12-/t9-,11+/m0/s1.
What are the key properties of (3R,4S)-6-amino-2-imino-4-(4-nitrophenyl)-3,4-dihydrothiopyran-3,5-dicarbonitrile?
(3R,4S)-6-amino-2-imino-4-(4-nitrophenyl)-3,4-dihydrothiopyran-3,5-dicarbonitrile has a molecular weight of 299.32 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-6-amino-2-imino-4-(4-nitrophenyl)-3,4-dihydrothiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 7068825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).