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

C6H8N4S2 — CID 130013639

IUPAC2,4-diamino-6-sulfanylidene-1H-pyridine-3-carbothioamide
SMILESNC(=S)c1c(N)cc(=S)[nH]c1N
InChIInChI=1S/C6H8N4S2/c7-2-1-3(11)10-5(8)4(2)6(9)12/h1H,(H2,9,12)(H5,7,8,10,11)
InChIKeyWDRHEWZKGBHOFJ-UHFFFAOYSA-N
MW200.29 g/mol
LogP0.54
Rot. Bonds1

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

2,4-diamino-6-sulfanylidene-1H-pyridine-3-carbothioamide (PubChem CID 130013639) has the molecular formula C6H8N4S2 and a molecular weight of 200.29 g/mol. Its IUPAC name is 2,4-diamino-6-sulfanylidene-1H-pyridine-3-carbothioamide.

Molecular Properties

Compound Name2,4-diamino-6-sulfanylidene-1H-pyridine-3-carbothioamide
PubChem CID130013639
Molecular FormulaC6H8N4S2
Molecular Weight200.29 g/mol
Exact Mass200.02
IUPAC Name2,4-diamino-6-sulfanylidene-1H-pyridine-3-carbothioamide
SMILESNC(=S)c1c(N)cc(=S)[nH]c1N
InChIInChI=1S/C6H8N4S2/c7-2-1-3(11)10-5(8)4(2)6(9)12/h1H,(H2,9,12)(H5,7,8,10,11)
InChIKeyWDRHEWZKGBHOFJ-UHFFFAOYSA-N
XLogP0.54
TPSA93.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 50.54
H-Bond Donors ≤ 54
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-carbothioamide?
The IUPAC name of 2,4-diamino-6-sulfanylidene-1H-pyridine-3-carbothioamide (CID 130013639) is 2,4-diamino-6-sulfanylidene-1H-pyridine-3-carbothioamide.
What is the SMILES notation for 2,4-diamino-6-sulfanylidene-1H-pyridine-3-carbothioamide?
The canonical SMILES for 2,4-diamino-6-sulfanylidene-1H-pyridine-3-carbothioamide is NC(=S)c1c(N)cc(=S)[nH]c1N.
What is the InChIKey of 2,4-diamino-6-sulfanylidene-1H-pyridine-3-carbothioamide?
The InChIKey is WDRHEWZKGBHOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4S2/c7-2-1-3(11)10-5(8)4(2)6(9)12/h1H,(H2,9,12)(H5,7,8,10,11).
What are the key properties of 2,4-diamino-6-sulfanylidene-1H-pyridine-3-carbothioamide?
2,4-diamino-6-sulfanylidene-1H-pyridine-3-carbothioamide has a molecular weight of 200.29 g/mol, XLogP of 0.54, 1 rotatable bonds, 4 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-carbothioamide is sourced from PubChem (CID 130013639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).