2,6-diamino-4-[(1R)-cyclohex-3-en-1-yl]-4H-thiopyran-3,5-dicarbonitrile

C13H14N4S — CID 790242

IUPAC2,6-diamino-4-[(1R)-cyclohex-3-en-1-yl]-4H-thiopyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C1[C@H]1CC=CCC1
InChIInChI=1S/C13H14N4S/c14-6-9-11(8-4-2-1-3-5-8)10(7-15)13(17)18-12(9)16/h1-2,8,11H,3-5,16-17H2/t8-/m0/s1
InChIKeyIPZCDWLMVIKJAK-QMMMGPOBSA-N
MW258.35 g/mol
LogP2.09
Rot. Bonds1

About 2,6-diamino-4-[(1R)-cyclohex-3-en-1-yl]-4H-thiopyran-3,5-dicarbonitrile

2,6-diamino-4-[(1R)-cyclohex-3-en-1-yl]-4H-thiopyran-3,5-dicarbonitrile (PubChem CID 790242) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 2,6-diamino-4-[(1R)-cyclohex-3-en-1-yl]-4H-thiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-[(1R)-cyclohex-3-en-1-yl]-4H-thiopyran-3,5-dicarbonitrile
PubChem CID790242
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name2,6-diamino-4-[(1R)-cyclohex-3-en-1-yl]-4H-thiopyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C1[C@H]1CC=CCC1
InChIInChI=1S/C13H14N4S/c14-6-9-11(8-4-2-1-3-5-8)10(7-15)13(17)18-12(9)16/h1-2,8,11H,3-5,16-17H2/t8-/m0/s1
InChIKeyIPZCDWLMVIKJAK-QMMMGPOBSA-N
XLogP2.09
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7R)-5-amino-7-[(1S)-cyclohex-3-en-1-yl]-2-methyl-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
CID 7376146
(7R)-5-amino-7-[(1R)-cyclohex-3-en-1-yl]-2-methyl-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
CID 7376144
2-amino-4-cyclohex-3-en-1-yl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 612456
(4R)-6-amino-4-[(1S)-cyclohex-3-en-1-yl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 716966
4-cyclohex-3-en-1-yl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 16566906
2,6-diamino-4-(4-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 815709
4-cyclopentylcyclohexene
CID 524571
2,6-diamino-4-pyridin-3-yl-4H-thiopyran-3,5-dicarbonitrile
CID 604802
3,3a,4,7,8,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-amine
CID 121261261
2,6-diamino-4-(4-phenylphenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 689281
2,6-diamino-4-[4-(dimethylamino)phenyl]-4H-thiopyran-3,5-dicarbonitrile
CID 3625484
4-cyclohex-3-en-1-ylbenzonitrile
CID 10866986

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-4-[(1R)-cyclohex-3-en-1-yl]-4H-thiopyran-3,5-dicarbonitrile?
The IUPAC name of 2,6-diamino-4-[(1R)-cyclohex-3-en-1-yl]-4H-thiopyran-3,5-dicarbonitrile (CID 790242) is 2,6-diamino-4-[(1R)-cyclohex-3-en-1-yl]-4H-thiopyran-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-diamino-4-[(1R)-cyclohex-3-en-1-yl]-4H-thiopyran-3,5-dicarbonitrile?
The canonical SMILES for 2,6-diamino-4-[(1R)-cyclohex-3-en-1-yl]-4H-thiopyran-3,5-dicarbonitrile is N#CC1=C(N)SC(N)=C(C#N)C1[C@H]1CC=CCC1.
What is the InChIKey of 2,6-diamino-4-[(1R)-cyclohex-3-en-1-yl]-4H-thiopyran-3,5-dicarbonitrile?
The InChIKey is IPZCDWLMVIKJAK-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14N4S/c14-6-9-11(8-4-2-1-3-5-8)10(7-15)13(17)18-12(9)16/h1-2,8,11H,3-5,16-17H2/t8-/m0/s1.
What are the key properties of 2,6-diamino-4-[(1R)-cyclohex-3-en-1-yl]-4H-thiopyran-3,5-dicarbonitrile?
2,6-diamino-4-[(1R)-cyclohex-3-en-1-yl]-4H-thiopyran-3,5-dicarbonitrile has a molecular weight of 258.35 g/mol, XLogP of 2.09, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-4-[(1R)-cyclohex-3-en-1-yl]-4H-thiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 790242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).