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

C13H12N4S2 — CID 2172514

IUPAC2,6-diamino-4-(5-ethylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile
SMILESCCc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)s1
InChIInChI=1S/C13H12N4S2/c1-2-7-3-4-10(18-7)11-8(5-14)12(16)19-13(17)9(11)6-15/h3-4,11H,2,16-17H2,1H3
InChIKeyQXDXZQAGNCQLAG-UHFFFAOYSA-N
MW288.40 g/mol
LogP2.53
Rot. Bonds2

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

2,6-diamino-4-(5-ethylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile (PubChem CID 2172514) has the molecular formula C13H12N4S2 and a molecular weight of 288.40 g/mol. Its IUPAC name is 2,6-diamino-4-(5-ethylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-(5-ethylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile
PubChem CID2172514
Molecular FormulaC13H12N4S2
Molecular Weight288.40 g/mol
Exact Mass288.05
IUPAC Name2,6-diamino-4-(5-ethylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile
SMILESCCc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)s1
InChIInChI=1S/C13H12N4S2/c1-2-7-3-4-10(18-7)11-8(5-14)12(16)19-13(17)9(11)6-15/h3-4,11H,2,16-17H2,1H3
InChIKeyQXDXZQAGNCQLAG-UHFFFAOYSA-N
XLogP2.53
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 52.53
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-(5-ethylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile?
The IUPAC name of 2,6-diamino-4-(5-ethylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile (CID 2172514) is 2,6-diamino-4-(5-ethylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-diamino-4-(5-ethylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile?
The canonical SMILES for 2,6-diamino-4-(5-ethylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile is CCc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)s1.
What is the InChIKey of 2,6-diamino-4-(5-ethylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile?
The InChIKey is QXDXZQAGNCQLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S2/c1-2-7-3-4-10(18-7)11-8(5-14)12(16)19-13(17)9(11)6-15/h3-4,11H,2,16-17H2,1H3.
What are the key properties of 2,6-diamino-4-(5-ethylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile?
2,6-diamino-4-(5-ethylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile has a molecular weight of 288.40 g/mol, XLogP of 2.53, 2 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-ethylthiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 2172514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).