1-methyl-3-(3-pyridazin-3-ylsulfanylpropylsulfanyl)urea

C9H14N4OS2 — CID 88761092

IUPAC1-methyl-3-(3-pyridazin-3-ylsulfanylpropylsulfanyl)urea
SMILESCNC(=O)NSCCCSc1cccnn1
InChIInChI=1S/C9H14N4OS2/c1-10-9(14)13-16-7-3-6-15-8-4-2-5-11-12-8/h2,4-5H,3,6-7H2,1H3,(H2,10,13,14)
InChIKeyOAPSBFHKRRZQMR-UHFFFAOYSA-N
MW258.37 g/mol
LogP1.54
Rot. Bonds6

About 1-methyl-3-(3-pyridazin-3-ylsulfanylpropylsulfanyl)urea

1-methyl-3-(3-pyridazin-3-ylsulfanylpropylsulfanyl)urea (PubChem CID 88761092) has the molecular formula C9H14N4OS2 and a molecular weight of 258.37 g/mol. Its IUPAC name is 1-methyl-3-(3-pyridazin-3-ylsulfanylpropylsulfanyl)urea.

Molecular Properties

Compound Name1-methyl-3-(3-pyridazin-3-ylsulfanylpropylsulfanyl)urea
PubChem CID88761092
Molecular FormulaC9H14N4OS2
Molecular Weight258.37 g/mol
Exact Mass258.06
IUPAC Name1-methyl-3-(3-pyridazin-3-ylsulfanylpropylsulfanyl)urea
SMILESCNC(=O)NSCCCSc1cccnn1
InChIInChI=1S/C9H14N4OS2/c1-10-9(14)13-16-7-3-6-15-8-4-2-5-11-12-8/h2,4-5H,3,6-7H2,1H3,(H2,10,13,14)
InChIKeyOAPSBFHKRRZQMR-UHFFFAOYSA-N
XLogP1.54
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-pyridazin-3-ylsulfanylpropylsulfanyl)urea?
The IUPAC name of 1-methyl-3-(3-pyridazin-3-ylsulfanylpropylsulfanyl)urea (CID 88761092) is 1-methyl-3-(3-pyridazin-3-ylsulfanylpropylsulfanyl)urea.
What is the SMILES notation for 1-methyl-3-(3-pyridazin-3-ylsulfanylpropylsulfanyl)urea?
The canonical SMILES for 1-methyl-3-(3-pyridazin-3-ylsulfanylpropylsulfanyl)urea is CNC(=O)NSCCCSc1cccnn1.
What is the InChIKey of 1-methyl-3-(3-pyridazin-3-ylsulfanylpropylsulfanyl)urea?
The InChIKey is OAPSBFHKRRZQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS2/c1-10-9(14)13-16-7-3-6-15-8-4-2-5-11-12-8/h2,4-5H,3,6-7H2,1H3,(H2,10,13,14).
What are the key properties of 1-methyl-3-(3-pyridazin-3-ylsulfanylpropylsulfanyl)urea?
1-methyl-3-(3-pyridazin-3-ylsulfanylpropylsulfanyl)urea has a molecular weight of 258.37 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-pyridazin-3-ylsulfanylpropylsulfanyl)urea is sourced from PubChem (CID 88761092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).