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

C14H12N4S — CID 689382

IUPAC2,6-diamino-4-(2-methylphenyl)-4H-thiopyran-3,5-dicarbonitrile
SMILESCc1ccccc1C1C(C#N)=C(N)SC(N)=C1C#N
InChIInChI=1S/C14H12N4S/c1-8-4-2-3-5-9(8)12-10(6-15)13(17)19-14(18)11(12)7-16/h2-5,12H,17-18H2,1H3
InChIKeyIOFODHFIISYXLF-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.21
Rot. Bonds1

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

2,6-diamino-4-(2-methylphenyl)-4H-thiopyran-3,5-dicarbonitrile (PubChem CID 689382) has the molecular formula C14H12N4S and a molecular weight of 268.35 g/mol. Its IUPAC name is 2,6-diamino-4-(2-methylphenyl)-4H-thiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-(2-methylphenyl)-4H-thiopyran-3,5-dicarbonitrile
PubChem CID689382
Molecular FormulaC14H12N4S
Molecular Weight268.35 g/mol
Exact Mass268.08
IUPAC Name2,6-diamino-4-(2-methylphenyl)-4H-thiopyran-3,5-dicarbonitrile
SMILESCc1ccccc1C1C(C#N)=C(N)SC(N)=C1C#N
InChIInChI=1S/C14H12N4S/c1-8-4-2-3-5-9(8)12-10(6-15)13(17)19-14(18)11(12)7-16/h2-5,12H,17-18H2,1H3
InChIKeyIOFODHFIISYXLF-UHFFFAOYSA-N
XLogP2.21
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-4-(2-methylphenyl)-4H-thiopyran-3,5-dicarbonitrile?
The IUPAC name of 2,6-diamino-4-(2-methylphenyl)-4H-thiopyran-3,5-dicarbonitrile (CID 689382) is 2,6-diamino-4-(2-methylphenyl)-4H-thiopyran-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-diamino-4-(2-methylphenyl)-4H-thiopyran-3,5-dicarbonitrile?
The canonical SMILES for 2,6-diamino-4-(2-methylphenyl)-4H-thiopyran-3,5-dicarbonitrile is Cc1ccccc1C1C(C#N)=C(N)SC(N)=C1C#N.
What is the InChIKey of 2,6-diamino-4-(2-methylphenyl)-4H-thiopyran-3,5-dicarbonitrile?
The InChIKey is IOFODHFIISYXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4S/c1-8-4-2-3-5-9(8)12-10(6-15)13(17)19-14(18)11(12)7-16/h2-5,12H,17-18H2,1H3.
What are the key properties of 2,6-diamino-4-(2-methylphenyl)-4H-thiopyran-3,5-dicarbonitrile?
2,6-diamino-4-(2-methylphenyl)-4H-thiopyran-3,5-dicarbonitrile has a molecular weight of 268.35 g/mol, XLogP of 2.21, 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-(2-methylphenyl)-4H-thiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 689382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).