2,4-diamino-5-[[5-[methyl(sulfanylmethyl)amino]-1,3,4-thiadiazol-2-yl]diazenyl]-1H-pyrimidin-6-one

C8H11N9OS2 — CID 136614384

IUPAC2,4-diamino-5-[[5-[methyl(sulfanylmethyl)amino]-1,3,4-thiadiazol-2-yl]diazenyl]-1H-pyrimidin-6-one
SMILESCN(CS)c1nnc(/N=N/c2c(N)nc(N)[nH]c2=O)s1
InChIInChI=1S/C8H11N9OS2/c1-17(2-19)8-16-15-7(20-8)14-13-3-4(9)11-6(10)12-5(3)18/h19H,2H2,1H3,(H5,9,10,11,12,18)/b14-13+
InChIKeyFZQYZBWXKGHQHR-BUHFOSPRSA-N
MW313.37 g/mol
LogP0.52
Rot. Bonds4

About 2,4-diamino-5-[[5-[methyl(sulfanylmethyl)amino]-1,3,4-thiadiazol-2-yl]diazenyl]-1H-pyrimidin-6-one

2,4-diamino-5-[[5-[methyl(sulfanylmethyl)amino]-1,3,4-thiadiazol-2-yl]diazenyl]-1H-pyrimidin-6-one (PubChem CID 136614384) has the molecular formula C8H11N9OS2 and a molecular weight of 313.37 g/mol. Its IUPAC name is 2,4-diamino-5-[[5-[methyl(sulfanylmethyl)amino]-1,3,4-thiadiazol-2-yl]diazenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-diamino-5-[[5-[methyl(sulfanylmethyl)amino]-1,3,4-thiadiazol-2-yl]diazenyl]-1H-pyrimidin-6-one
PubChem CID136614384
Molecular FormulaC8H11N9OS2
Molecular Weight313.37 g/mol
Exact Mass313.05
IUPAC Name2,4-diamino-5-[[5-[methyl(sulfanylmethyl)amino]-1,3,4-thiadiazol-2-yl]diazenyl]-1H-pyrimidin-6-one
SMILESCN(CS)c1nnc(/N=N/c2c(N)nc(N)[nH]c2=O)s1
InChIInChI=1S/C8H11N9OS2/c1-17(2-19)8-16-15-7(20-8)14-13-3-4(9)11-6(10)12-5(3)18/h19H,2H2,1H3,(H5,9,10,11,12,18)/b14-13+
InChIKeyFZQYZBWXKGHQHR-BUHFOSPRSA-N
XLogP0.52
TPSA151.53 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.37
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-5-[[5-[methyl(sulfanylmethyl)amino]-1,3,4-thiadiazol-2-yl]diazenyl]-1H-pyrimidin-6-one?
The IUPAC name of 2,4-diamino-5-[[5-[methyl(sulfanylmethyl)amino]-1,3,4-thiadiazol-2-yl]diazenyl]-1H-pyrimidin-6-one (CID 136614384) is 2,4-diamino-5-[[5-[methyl(sulfanylmethyl)amino]-1,3,4-thiadiazol-2-yl]diazenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-diamino-5-[[5-[methyl(sulfanylmethyl)amino]-1,3,4-thiadiazol-2-yl]diazenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-diamino-5-[[5-[methyl(sulfanylmethyl)amino]-1,3,4-thiadiazol-2-yl]diazenyl]-1H-pyrimidin-6-one is CN(CS)c1nnc(/N=N/c2c(N)nc(N)[nH]c2=O)s1.
What is the InChIKey of 2,4-diamino-5-[[5-[methyl(sulfanylmethyl)amino]-1,3,4-thiadiazol-2-yl]diazenyl]-1H-pyrimidin-6-one?
The InChIKey is FZQYZBWXKGHQHR-BUHFOSPRSA-N. The full InChI is InChI=1S/C8H11N9OS2/c1-17(2-19)8-16-15-7(20-8)14-13-3-4(9)11-6(10)12-5(3)18/h19H,2H2,1H3,(H5,9,10,11,12,18)/b14-13+.
What are the key properties of 2,4-diamino-5-[[5-[methyl(sulfanylmethyl)amino]-1,3,4-thiadiazol-2-yl]diazenyl]-1H-pyrimidin-6-one?
2,4-diamino-5-[[5-[methyl(sulfanylmethyl)amino]-1,3,4-thiadiazol-2-yl]diazenyl]-1H-pyrimidin-6-one has a molecular weight of 313.37 g/mol, XLogP of 0.52, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5-[[5-[methyl(sulfanylmethyl)amino]-1,3,4-thiadiazol-2-yl]diazenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136614384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).