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

C13H8Cl2N4S — CID 689125

IUPAC2,6-diamino-4-(3,4-dichlorophenyl)-4H-thiopyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H8Cl2N4S/c14-9-2-1-6(3-10(9)15)11-7(4-16)12(18)20-13(19)8(11)5-17/h1-3,11H,18-19H2
InChIKeyMFLLAOQJDYVHGO-UHFFFAOYSA-N
MW323.21 g/mol
LogP3.21
Rot. Bonds1

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

2,6-diamino-4-(3,4-dichlorophenyl)-4H-thiopyran-3,5-dicarbonitrile (PubChem CID 689125) has the molecular formula C13H8Cl2N4S and a molecular weight of 323.21 g/mol. Its IUPAC name is 2,6-diamino-4-(3,4-dichlorophenyl)-4H-thiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-(3,4-dichlorophenyl)-4H-thiopyran-3,5-dicarbonitrile
PubChem CID689125
Molecular FormulaC13H8Cl2N4S
Molecular Weight323.21 g/mol
Exact Mass321.98
IUPAC Name2,6-diamino-4-(3,4-dichlorophenyl)-4H-thiopyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H8Cl2N4S/c14-9-2-1-6(3-10(9)15)11-7(4-16)12(18)20-13(19)8(11)5-17/h1-3,11H,18-19H2
InChIKeyMFLLAOQJDYVHGO-UHFFFAOYSA-N
XLogP3.21
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 53.21
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-(3,4-dichlorophenyl)-4H-thiopyran-3,5-dicarbonitrile?
The IUPAC name of 2,6-diamino-4-(3,4-dichlorophenyl)-4H-thiopyran-3,5-dicarbonitrile (CID 689125) is 2,6-diamino-4-(3,4-dichlorophenyl)-4H-thiopyran-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-diamino-4-(3,4-dichlorophenyl)-4H-thiopyran-3,5-dicarbonitrile?
The canonical SMILES for 2,6-diamino-4-(3,4-dichlorophenyl)-4H-thiopyran-3,5-dicarbonitrile is N#CC1=C(N)SC(N)=C(C#N)C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2,6-diamino-4-(3,4-dichlorophenyl)-4H-thiopyran-3,5-dicarbonitrile?
The InChIKey is MFLLAOQJDYVHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N4S/c14-9-2-1-6(3-10(9)15)11-7(4-16)12(18)20-13(19)8(11)5-17/h1-3,11H,18-19H2.
What are the key properties of 2,6-diamino-4-(3,4-dichlorophenyl)-4H-thiopyran-3,5-dicarbonitrile?
2,6-diamino-4-(3,4-dichlorophenyl)-4H-thiopyran-3,5-dicarbonitrile has a molecular weight of 323.21 g/mol, XLogP of 3.21, 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-(3,4-dichlorophenyl)-4H-thiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 689125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).