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

C12H10N4S2 — CID 2056344

IUPAC2,6-diamino-4-(3-methylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile
SMILESCc1ccsc1C1C(C#N)=C(N)SC(N)=C1C#N
InChIInChI=1S/C12H10N4S2/c1-6-2-3-17-10(6)9-7(4-13)11(15)18-12(16)8(9)5-14/h2-3,9H,15-16H2,1H3
InChIKeyLIYCFSRZVDUTPL-UHFFFAOYSA-N
MW274.37 g/mol
LogP2.27
Rot. Bonds1

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

2,6-diamino-4-(3-methylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile (PubChem CID 2056344) has the molecular formula C12H10N4S2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 2,6-diamino-4-(3-methylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-(3-methylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile
PubChem CID2056344
Molecular FormulaC12H10N4S2
Molecular Weight274.37 g/mol
Exact Mass274.03
IUPAC Name2,6-diamino-4-(3-methylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile
SMILESCc1ccsc1C1C(C#N)=C(N)SC(N)=C1C#N
InChIInChI=1S/C12H10N4S2/c1-6-2-3-17-10(6)9-7(4-13)11(15)18-12(16)8(9)5-14/h2-3,9H,15-16H2,1H3
InChIKeyLIYCFSRZVDUTPL-UHFFFAOYSA-N
XLogP2.27
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 52.27
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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Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-4-(3-methylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile?
The IUPAC name of 2,6-diamino-4-(3-methylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile (CID 2056344) is 2,6-diamino-4-(3-methylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-diamino-4-(3-methylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile?
The canonical SMILES for 2,6-diamino-4-(3-methylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile is Cc1ccsc1C1C(C#N)=C(N)SC(N)=C1C#N.
What is the InChIKey of 2,6-diamino-4-(3-methylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile?
The InChIKey is LIYCFSRZVDUTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4S2/c1-6-2-3-17-10(6)9-7(4-13)11(15)18-12(16)8(9)5-14/h2-3,9H,15-16H2,1H3.
What are the key properties of 2,6-diamino-4-(3-methylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile?
2,6-diamino-4-(3-methylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile has a molecular weight of 274.37 g/mol, XLogP of 2.27, 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-(3-methylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 2056344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).