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

C13H12N4S2 — CID 2172625

IUPAC2,6-diamino-4-(2,5-dimethylthiophen-3-yl)-4H-thiopyran-3,5-dicarbonitrile
SMILESCc1cc(C2C(C#N)=C(N)SC(N)=C2C#N)c(C)s1
InChIInChI=1S/C13H12N4S2/c1-6-3-8(7(2)18-6)11-9(4-14)12(16)19-13(17)10(11)5-15/h3,11H,16-17H2,1-2H3
InChIKeyNHVYDSAQTXHCDK-UHFFFAOYSA-N
MW288.40 g/mol
LogP2.58
Rot. Bonds1

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

2,6-diamino-4-(2,5-dimethylthiophen-3-yl)-4H-thiopyran-3,5-dicarbonitrile (PubChem CID 2172625) has the molecular formula C13H12N4S2 and a molecular weight of 288.40 g/mol. Its IUPAC name is 2,6-diamino-4-(2,5-dimethylthiophen-3-yl)-4H-thiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-(2,5-dimethylthiophen-3-yl)-4H-thiopyran-3,5-dicarbonitrile
PubChem CID2172625
Molecular FormulaC13H12N4S2
Molecular Weight288.40 g/mol
Exact Mass288.05
IUPAC Name2,6-diamino-4-(2,5-dimethylthiophen-3-yl)-4H-thiopyran-3,5-dicarbonitrile
SMILESCc1cc(C2C(C#N)=C(N)SC(N)=C2C#N)c(C)s1
InChIInChI=1S/C13H12N4S2/c1-6-3-8(7(2)18-6)11-9(4-14)12(16)19-13(17)10(11)5-15/h3,11H,16-17H2,1-2H3
InChIKeyNHVYDSAQTXHCDK-UHFFFAOYSA-N
XLogP2.58
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 52.58
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

2,6-diamino-4-(2-thienyl)-4H-thiopyran-3,5-dicarbonitrile
CID 1799272
Cambridge id 5347207
CID 2223604
2,6-diamino-4-(5-ethyl(2-thienyl))-4H-thiin-3,5-dicarbonitrile
CID 2172514
2,6-Dimethyl-4-(2-thienyl)-1,4-dihydropyridine-3,5-dicarbonitrile
CID 617594
4,6-diamino-2-(2-thienyl)-2H-thiin-3,5-dicarbonitrile
CID 3933996
2,6-diamino-4-(2-methylthiophen-3-yl)-4H-thiopyran-3,5-dicarbonitrile
CID 658074
2,6-diamino-4-(5-methylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile
CID 1963699
2,6-diamino-4-(3-methyl-2-thienyl)-4H-thiopyran-3,5-dicarbonitrile
CID 2056344
5-Ethylthio-4-cyanomethyl-2-ethylthiophene
CID 129783993
2,6-diamino-4-(thiophen-3-yl)-4H-thiopyran-3,5-dicarbonitrile
CID 1893349
2-(3,5-Dimethylthiophen-2-yl)acetonitrile
CID 222956
5-Methylthiophene-2,3-dicarbonitrile
CID 6423278

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-4-(2,5-dimethylthiophen-3-yl)-4H-thiopyran-3,5-dicarbonitrile?
The IUPAC name of 2,6-diamino-4-(2,5-dimethylthiophen-3-yl)-4H-thiopyran-3,5-dicarbonitrile (CID 2172625) is 2,6-diamino-4-(2,5-dimethylthiophen-3-yl)-4H-thiopyran-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-diamino-4-(2,5-dimethylthiophen-3-yl)-4H-thiopyran-3,5-dicarbonitrile?
The canonical SMILES for 2,6-diamino-4-(2,5-dimethylthiophen-3-yl)-4H-thiopyran-3,5-dicarbonitrile is Cc1cc(C2C(C#N)=C(N)SC(N)=C2C#N)c(C)s1.
What is the InChIKey of 2,6-diamino-4-(2,5-dimethylthiophen-3-yl)-4H-thiopyran-3,5-dicarbonitrile?
The InChIKey is NHVYDSAQTXHCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S2/c1-6-3-8(7(2)18-6)11-9(4-14)12(16)19-13(17)10(11)5-15/h3,11H,16-17H2,1-2H3.
What are the key properties of 2,6-diamino-4-(2,5-dimethylthiophen-3-yl)-4H-thiopyran-3,5-dicarbonitrile?
2,6-diamino-4-(2,5-dimethylthiophen-3-yl)-4H-thiopyran-3,5-dicarbonitrile has a molecular weight of 288.40 g/mol, XLogP of 2.58, 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-(2,5-dimethylthiophen-3-yl)-4H-thiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 2172625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).