3,4-diaminothiophene-2,5-dicarbonitrile

C6H4N4S — CID 138741210

IUPAC3,4-diaminothiophene-2,5-dicarbonitrile
SMILESN#Cc1sc(C#N)c(N)c1N
InChIInChI=1S/C6H4N4S/c7-1-3-5(9)6(10)4(2-8)11-3/h9-10H2
InChIKeyKLUSGBAMQLFOSB-UHFFFAOYSA-N
MW164.19 g/mol
LogP0.66
Rot. Bonds

About 3,4-diaminothiophene-2,5-dicarbonitrile

3,4-diaminothiophene-2,5-dicarbonitrile (PubChem CID 138741210) has the molecular formula C6H4N4S and a molecular weight of 164.19 g/mol. Its IUPAC name is 3,4-diaminothiophene-2,5-dicarbonitrile.

Molecular Properties

Compound Name3,4-diaminothiophene-2,5-dicarbonitrile
PubChem CID138741210
Molecular FormulaC6H4N4S
Molecular Weight164.19 g/mol
Exact Mass164.02
IUPAC Name3,4-diaminothiophene-2,5-dicarbonitrile
SMILESN#Cc1sc(C#N)c(N)c1N
InChIInChI=1S/C6H4N4S/c7-1-3-5(9)6(10)4(2-8)11-3/h9-10H2
InChIKeyKLUSGBAMQLFOSB-UHFFFAOYSA-N
XLogP0.66
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.19
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-diaminothiophene-2,5-dicarbonitrile?
The IUPAC name of 3,4-diaminothiophene-2,5-dicarbonitrile (CID 138741210) is 3,4-diaminothiophene-2,5-dicarbonitrile.
What is the SMILES notation for 3,4-diaminothiophene-2,5-dicarbonitrile?
The canonical SMILES for 3,4-diaminothiophene-2,5-dicarbonitrile is N#Cc1sc(C#N)c(N)c1N.
What is the InChIKey of 3,4-diaminothiophene-2,5-dicarbonitrile?
The InChIKey is KLUSGBAMQLFOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4S/c7-1-3-5(9)6(10)4(2-8)11-3/h9-10H2.
What are the key properties of 3,4-diaminothiophene-2,5-dicarbonitrile?
3,4-diaminothiophene-2,5-dicarbonitrile has a molecular weight of 164.19 g/mol, XLogP of 0.66, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diaminothiophene-2,5-dicarbonitrile is sourced from PubChem (CID 138741210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).