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

C11H7N5O2S2 — CID 3439990

IUPAC2,6-diamino-4-(5-nitrothiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C1c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C11H7N5O2S2/c12-3-5-9(6(4-13)11(15)20-10(5)14)7-1-2-8(19-7)16(17)18/h1-2,9H,14-15H2
InChIKeyZERJJFQWZBNAMK-UHFFFAOYSA-N
MW305.34 g/mol
LogP1.87
Rot. Bonds2

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

2,6-diamino-4-(5-nitrothiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile (PubChem CID 3439990) has the molecular formula C11H7N5O2S2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 2,6-diamino-4-(5-nitrothiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-(5-nitrothiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile
PubChem CID3439990
Molecular FormulaC11H7N5O2S2
Molecular Weight305.34 g/mol
Exact Mass305.00
IUPAC Name2,6-diamino-4-(5-nitrothiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C1c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C11H7N5O2S2/c12-3-5-9(6(4-13)11(15)20-10(5)14)7-1-2-8(19-7)16(17)18/h1-2,9H,14-15H2
InChIKeyZERJJFQWZBNAMK-UHFFFAOYSA-N
XLogP1.87
TPSA142.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-4-(5-nitrothiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile?
The IUPAC name of 2,6-diamino-4-(5-nitrothiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile (CID 3439990) is 2,6-diamino-4-(5-nitrothiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-diamino-4-(5-nitrothiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile?
The canonical SMILES for 2,6-diamino-4-(5-nitrothiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile is N#CC1=C(N)SC(N)=C(C#N)C1c1ccc([N+](=O)[O-])s1.
What is the InChIKey of 2,6-diamino-4-(5-nitrothiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile?
The InChIKey is ZERJJFQWZBNAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O2S2/c12-3-5-9(6(4-13)11(15)20-10(5)14)7-1-2-8(19-7)16(17)18/h1-2,9H,14-15H2.
What are the key properties of 2,6-diamino-4-(5-nitrothiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile?
2,6-diamino-4-(5-nitrothiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile has a molecular weight of 305.34 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-4-(5-nitrothiophen-2-yl)-4H-thiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 3439990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).