2,6-diamino-4-(5-methylfuran-2-yl)-4H-thiopyran-3,5-dicarbonitrile

C12H10N4OS — CID 679340

IUPAC2,6-diamino-4-(5-methylfuran-2-yl)-4H-thiopyran-3,5-dicarbonitrile
SMILESCc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)o1
InChIInChI=1S/C12H10N4OS/c1-6-2-3-9(17-6)10-7(4-13)11(15)18-12(16)8(10)5-14/h2-3,10H,15-16H2,1H3
InChIKeyJNZMCRYQOSFSRO-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.81
Rot. Bonds1

About 2,6-diamino-4-(5-methylfuran-2-yl)-4H-thiopyran-3,5-dicarbonitrile

2,6-diamino-4-(5-methylfuran-2-yl)-4H-thiopyran-3,5-dicarbonitrile (PubChem CID 679340) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 2,6-diamino-4-(5-methylfuran-2-yl)-4H-thiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-(5-methylfuran-2-yl)-4H-thiopyran-3,5-dicarbonitrile
PubChem CID679340
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Name2,6-diamino-4-(5-methylfuran-2-yl)-4H-thiopyran-3,5-dicarbonitrile
SMILESCc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)o1
InChIInChI=1S/C12H10N4OS/c1-6-2-3-9(17-6)10-7(4-13)11(15)18-12(16)8(10)5-14/h2-3,10H,15-16H2,1H3
InChIKeyJNZMCRYQOSFSRO-UHFFFAOYSA-N
XLogP1.81
TPSA112.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_bis_amino_CN(19)', 'substructure': 'N/A'}

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Related Compounds

5-Acetyl-2-amino-4-(2-furanyl)-6-methyl-4H-pyran-3-carbonitrile
CID 540386
2-amino-7-methyl-4-(5-methylfuran-2-yl)-5-oxo-4H,5H-pyrano[3,2-c]pyran-3-carbonitrile
CID 3156318
Cambridge id 5691179
CID 2862223
2-(Hexylthio)-4-(5-methylfuran-2-yl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
CID 654104
ethyl 6-amino-5-cyano-2-methyl-4-(5-methylfuran-2-yl)-4H-pyran-3-carboxylate
CID 3129415
2-(Ethylsulfanyl)-4-(5-methylfuran-2-yl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
CID 3801957
2-(5-Phenyl-furan-2-ylmethylene)-malononitrile
CID 854401
2,6-diamino-4-(furan-2-yl)-4H-thiopyran-3,5-dicarbonitrile
CID 689304
2-amino-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 3112861
(4S)-2-amino-7-methyl-4-(5-methylfuran-2-yl)-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 682984
2-Cyano-3-(5-phenyl-2-furyl)acrylamide
CID 726343
(E)-2-cyano-3-(5-(3-(trifluoromethyl)phenyl)furan-2-yl)prop-2-enethioamide
CID 700338

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-4-(5-methylfuran-2-yl)-4H-thiopyran-3,5-dicarbonitrile?
The IUPAC name of 2,6-diamino-4-(5-methylfuran-2-yl)-4H-thiopyran-3,5-dicarbonitrile (CID 679340) is 2,6-diamino-4-(5-methylfuran-2-yl)-4H-thiopyran-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-diamino-4-(5-methylfuran-2-yl)-4H-thiopyran-3,5-dicarbonitrile?
The canonical SMILES for 2,6-diamino-4-(5-methylfuran-2-yl)-4H-thiopyran-3,5-dicarbonitrile is Cc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)o1.
What is the InChIKey of 2,6-diamino-4-(5-methylfuran-2-yl)-4H-thiopyran-3,5-dicarbonitrile?
The InChIKey is JNZMCRYQOSFSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS/c1-6-2-3-9(17-6)10-7(4-13)11(15)18-12(16)8(10)5-14/h2-3,10H,15-16H2,1H3.
What are the key properties of 2,6-diamino-4-(5-methylfuran-2-yl)-4H-thiopyran-3,5-dicarbonitrile?
2,6-diamino-4-(5-methylfuran-2-yl)-4H-thiopyran-3,5-dicarbonitrile has a molecular weight of 258.31 g/mol, XLogP of 1.81, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-4-(5-methylfuran-2-yl)-4H-thiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 679340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).