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

C12H12N8S2 — CID 139087413

IUPAC4,6-diamino-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(N)cc(N)[nH]c1=S.N#Cc1c(N)cc(N)[nH]c1=S
InChIInChI=1S/2C6H6N4S/c2*7-2-3-4(8)1-5(9)10-6(3)11/h2*1H,(H5,8,9,10,11)
InChIKeySFFQUYYFPFVMJS-UHFFFAOYSA-N
MW332.42 g/mol
LogP1.56
Rot. Bonds

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

4,6-diamino-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 139087413) has the molecular formula C12H12N8S2 and a molecular weight of 332.42 g/mol. Its IUPAC name is 4,6-diamino-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-diamino-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID139087413
Molecular FormulaC12H12N8S2
Molecular Weight332.42 g/mol
Exact Mass332.06
IUPAC Name4,6-diamino-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(N)cc(N)[nH]c1=S.N#Cc1c(N)cc(N)[nH]c1=S
InChIInChI=1S/2C6H6N4S/c2*7-2-3-4(8)1-5(9)10-6(3)11/h2*1H,(H5,8,9,10,11)
InChIKeySFFQUYYFPFVMJS-UHFFFAOYSA-N
XLogP1.56
TPSA183.24 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.42
LogP ≤ 51.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 676510
2,6-diamino-1H-pyridine-4-thione
CID 150690188
4-amino-2-(dimethylamino)-6-oxo-1H-pyridine-3-carbonitrile
CID 165451117
2-amino-4-(3-hydroxyphenyl)-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile
CID 2268937
4-(aminomethyl)-6-propan-2-yl-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 82507454
4-amino-6-cyclopropyl-2-oxo-1H-pyridine-3-carbonitrile
CID 105436013
ethyl 5-cyano-4-methyl-6-sulfanylidene-1H-pyridine-2-carboxylate
CID 825243
2-amino-4-(4-methoxyphenyl)-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile
CID 4161738
4-chloro-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 53337836
4-(2-amino-3,5-dicyano-6-sulfanylidene-1H-pyridin-4-yl)benzamide
CID 58739713
2-amino-4-pentyl-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile
CID 68572639
1,8-diamino-5-methyl-6-phenyl-3-sulfanylidene-2H-isoquinoline-4,7-dicarbonitrile
CID 15396827

Frequently Asked Questions

What is the IUPAC name of 4,6-diamino-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 4,6-diamino-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 139087413) is 4,6-diamino-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4,6-diamino-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4,6-diamino-2-sulfanylidene-1H-pyridine-3-carbonitrile is N#Cc1c(N)cc(N)[nH]c1=S.N#Cc1c(N)cc(N)[nH]c1=S.
What is the InChIKey of 4,6-diamino-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is SFFQUYYFPFVMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6N4S/c2*7-2-3-4(8)1-5(9)10-6(3)11/h2*1H,(H5,8,9,10,11).
What are the key properties of 4,6-diamino-2-sulfanylidene-1H-pyridine-3-carbonitrile?
4,6-diamino-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 332.42 g/mol, XLogP of 1.56, 0 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diamino-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 139087413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).