3,4-diaminothiophene-2-carbonitrile

C5H5N3S — CID 66749991

IUPAC3,4-diaminothiophene-2-carbonitrile
SMILESN#Cc1scc(N)c1N
InChIInChI=1S/C5H5N3S/c6-1-4-5(8)3(7)2-9-4/h2H,7-8H2
InChIKeyDAYMJXIZXLGGHJ-UHFFFAOYSA-N
MW139.18 g/mol
LogP0.78
Rot. Bonds

About 3,4-diaminothiophene-2-carbonitrile

3,4-diaminothiophene-2-carbonitrile (PubChem CID 66749991) has the molecular formula C5H5N3S and a molecular weight of 139.18 g/mol. Its IUPAC name is 3,4-diaminothiophene-2-carbonitrile.

Molecular Properties

Compound Name3,4-diaminothiophene-2-carbonitrile
PubChem CID66749991
Molecular FormulaC5H5N3S
Molecular Weight139.18 g/mol
Exact Mass139.02
IUPAC Name3,4-diaminothiophene-2-carbonitrile
SMILESN#Cc1scc(N)c1N
InChIInChI=1S/C5H5N3S/c6-1-4-5(8)3(7)2-9-4/h2H,7-8H2
InChIKeyDAYMJXIZXLGGHJ-UHFFFAOYSA-N
XLogP0.78
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.18
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-diaminothiophene-2-carbonitrile?
The IUPAC name of 3,4-diaminothiophene-2-carbonitrile (CID 66749991) is 3,4-diaminothiophene-2-carbonitrile.
What is the SMILES notation for 3,4-diaminothiophene-2-carbonitrile?
The canonical SMILES for 3,4-diaminothiophene-2-carbonitrile is N#Cc1scc(N)c1N.
What is the InChIKey of 3,4-diaminothiophene-2-carbonitrile?
The InChIKey is DAYMJXIZXLGGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3S/c6-1-4-5(8)3(7)2-9-4/h2H,7-8H2.
What are the key properties of 3,4-diaminothiophene-2-carbonitrile?
3,4-diaminothiophene-2-carbonitrile has a molecular weight of 139.18 g/mol, XLogP of 0.78, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diaminothiophene-2-carbonitrile is sourced from PubChem (CID 66749991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).