2,6-diamino-4-benzyl-4H-thiopyran-3,5-dicarbonitrile

C14H12N4S — CID 789979

IUPAC2,6-diamino-4-benzyl-4H-thiopyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C1Cc1ccccc1
InChIInChI=1S/C14H12N4S/c15-7-11-10(6-9-4-2-1-3-5-9)12(8-16)14(18)19-13(11)17/h1-5,10H,6,17-18H2
InChIKeyWBACZLOBGNBHKD-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.98
Rot. Bonds2

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

2,6-diamino-4-benzyl-4H-thiopyran-3,5-dicarbonitrile (PubChem CID 789979) has the molecular formula C14H12N4S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2,6-diamino-4-benzyl-4H-thiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-benzyl-4H-thiopyran-3,5-dicarbonitrile
PubChem CID789979
Molecular FormulaC14H12N4S
Molecular Weight268.34 g/mol
Exact Mass268.08
IUPAC Name2,6-diamino-4-benzyl-4H-thiopyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C1Cc1ccccc1
InChIInChI=1S/C14H12N4S/c15-7-11-10(6-9-4-2-1-3-5-9)12(8-16)14(18)19-13(11)17/h1-5,10H,6,17-18H2
InChIKeyWBACZLOBGNBHKD-UHFFFAOYSA-N
XLogP1.98
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-4-benzyl-4H-thiopyran-3,5-dicarbonitrile?
The IUPAC name of 2,6-diamino-4-benzyl-4H-thiopyran-3,5-dicarbonitrile (CID 789979) is 2,6-diamino-4-benzyl-4H-thiopyran-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-diamino-4-benzyl-4H-thiopyran-3,5-dicarbonitrile?
The canonical SMILES for 2,6-diamino-4-benzyl-4H-thiopyran-3,5-dicarbonitrile is N#CC1=C(N)SC(N)=C(C#N)C1Cc1ccccc1.
What is the InChIKey of 2,6-diamino-4-benzyl-4H-thiopyran-3,5-dicarbonitrile?
The InChIKey is WBACZLOBGNBHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4S/c15-7-11-10(6-9-4-2-1-3-5-9)12(8-16)14(18)19-13(11)17/h1-5,10H,6,17-18H2.
What are the key properties of 2,6-diamino-4-benzyl-4H-thiopyran-3,5-dicarbonitrile?
2,6-diamino-4-benzyl-4H-thiopyran-3,5-dicarbonitrile has a molecular weight of 268.34 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-4-benzyl-4H-thiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 789979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).