2,4-diamino-6-sulfanylidene-1H-pyridine-3-carbonitrile

C6H6N4S — CID 11182818

IUPAC2,4-diamino-6-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(N)cc(=S)[nH]c1N
InChIInChI=1S/C6H6N4S/c7-2-3-4(8)1-5(11)10-6(3)9/h1H,(H5,8,9,10,11)
InChIKeyHPQOEWKOIZQUSL-UHFFFAOYSA-N
MW166.21 g/mol
LogP0.78
Rot. Bonds

About 2,4-diamino-6-sulfanylidene-1H-pyridine-3-carbonitrile

2,4-diamino-6-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 11182818) has the molecular formula C6H6N4S and a molecular weight of 166.21 g/mol. Its IUPAC name is 2,4-diamino-6-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID11182818
Molecular FormulaC6H6N4S
Molecular Weight166.21 g/mol
Exact Mass166.03
IUPAC Name2,4-diamino-6-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(N)cc(=S)[nH]c1N
InChIInChI=1S/C6H6N4S/c7-2-3-4(8)1-5(11)10-6(3)9/h1H,(H5,8,9,10,11)
InChIKeyHPQOEWKOIZQUSL-UHFFFAOYSA-N
XLogP0.78
TPSA91.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.21
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 2,4-diamino-6-sulfanylidene-1H-pyridine-3-carbonitrile (CID 11182818) is 2,4-diamino-6-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 2,4-diamino-6-sulfanylidene-1H-pyridine-3-carbonitrile is N#Cc1c(N)cc(=S)[nH]c1N.
What is the InChIKey of 2,4-diamino-6-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is HPQOEWKOIZQUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4S/c7-2-3-4(8)1-5(11)10-6(3)9/h1H,(H5,8,9,10,11).
What are the key properties of 2,4-diamino-6-sulfanylidene-1H-pyridine-3-carbonitrile?
2,4-diamino-6-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 166.21 g/mol, XLogP of 0.78, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 11182818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).