4,6-diamino-2-thiophen-2-yl-2H-thiopyran-3,5-dicarbonitrile

C11H8N4S2 — CID 3933996

IUPAC4,6-diamino-2-thiophen-2-yl-2H-thiopyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)SC(c2cccs2)C(C#N)=C1N
InChIInChI=1S/C11H8N4S2/c12-4-6-9(14)7(5-13)11(15)17-10(6)8-2-1-3-16-8/h1-3,10H,14-15H2
InChIKeyMDPPLCCXCAEWCG-UHFFFAOYSA-N
MW260.35 g/mol
LogP1.97
Rot. Bonds1

About 4,6-diamino-2-thiophen-2-yl-2H-thiopyran-3,5-dicarbonitrile

4,6-diamino-2-thiophen-2-yl-2H-thiopyran-3,5-dicarbonitrile (PubChem CID 3933996) has the molecular formula C11H8N4S2 and a molecular weight of 260.35 g/mol. Its IUPAC name is 4,6-diamino-2-thiophen-2-yl-2H-thiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name4,6-diamino-2-thiophen-2-yl-2H-thiopyran-3,5-dicarbonitrile
PubChem CID3933996
Molecular FormulaC11H8N4S2
Molecular Weight260.35 g/mol
Exact Mass260.02
IUPAC Name4,6-diamino-2-thiophen-2-yl-2H-thiopyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)SC(c2cccs2)C(C#N)=C1N
InChIInChI=1S/C11H8N4S2/c12-4-6-9(14)7(5-13)11(15)17-10(6)8-2-1-3-16-8/h1-3,10H,14-15H2
InChIKeyMDPPLCCXCAEWCG-UHFFFAOYSA-N
XLogP1.97
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6-diamino-2-thiophen-2-yl-2H-thiopyran-3,5-dicarbonitrile?
The IUPAC name of 4,6-diamino-2-thiophen-2-yl-2H-thiopyran-3,5-dicarbonitrile (CID 3933996) is 4,6-diamino-2-thiophen-2-yl-2H-thiopyran-3,5-dicarbonitrile.
What is the SMILES notation for 4,6-diamino-2-thiophen-2-yl-2H-thiopyran-3,5-dicarbonitrile?
The canonical SMILES for 4,6-diamino-2-thiophen-2-yl-2H-thiopyran-3,5-dicarbonitrile is N#CC1=C(N)SC(c2cccs2)C(C#N)=C1N.
What is the InChIKey of 4,6-diamino-2-thiophen-2-yl-2H-thiopyran-3,5-dicarbonitrile?
The InChIKey is MDPPLCCXCAEWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4S2/c12-4-6-9(14)7(5-13)11(15)17-10(6)8-2-1-3-16-8/h1-3,10H,14-15H2.
What are the key properties of 4,6-diamino-2-thiophen-2-yl-2H-thiopyran-3,5-dicarbonitrile?
4,6-diamino-2-thiophen-2-yl-2H-thiopyran-3,5-dicarbonitrile has a molecular weight of 260.35 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diamino-2-thiophen-2-yl-2H-thiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 3933996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).