1-diazenyl-3-methyl-1-[(E)-2-(4-methylphenyl)sulfanylethenyl]urea

C11H14N4OS — CID 130323731

IUPAC1-diazenyl-3-methyl-1-[(E)-2-(4-methylphenyl)sulfanylethenyl]urea
SMILES[H]/N=N/N(/C=C/Sc1ccc(C)cc1)C(=O)NC
InChIInChI=1S/C11H14N4OS/c1-9-3-5-10(6-4-9)17-8-7-15(14-12)11(16)13-2/h3-8,12H,1-2H3,(H,13,16)/b8-7+,14-12+
InChIKeyTYGWELGERUTNEX-DZSZGWLZSA-N
MW250.33 g/mol
LogP3.15
Rot. Bonds4

About 1-diazenyl-3-methyl-1-[(E)-2-(4-methylphenyl)sulfanylethenyl]urea

1-diazenyl-3-methyl-1-[(E)-2-(4-methylphenyl)sulfanylethenyl]urea (PubChem CID 130323731) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 1-diazenyl-3-methyl-1-[(E)-2-(4-methylphenyl)sulfanylethenyl]urea.

Molecular Properties

Compound Name1-diazenyl-3-methyl-1-[(E)-2-(4-methylphenyl)sulfanylethenyl]urea
PubChem CID130323731
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name1-diazenyl-3-methyl-1-[(E)-2-(4-methylphenyl)sulfanylethenyl]urea
SMILES[H]/N=N/N(/C=C/Sc1ccc(C)cc1)C(=O)NC
InChIInChI=1S/C11H14N4OS/c1-9-3-5-10(6-4-9)17-8-7-15(14-12)11(16)13-2/h3-8,12H,1-2H3,(H,13,16)/b8-7+,14-12+
InChIKeyTYGWELGERUTNEX-DZSZGWLZSA-N
XLogP3.15
TPSA68.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-diazenyl-3-methyl-1-[(E)-2-(4-methylphenyl)sulfanylethenyl]urea?
The IUPAC name of 1-diazenyl-3-methyl-1-[(E)-2-(4-methylphenyl)sulfanylethenyl]urea (CID 130323731) is 1-diazenyl-3-methyl-1-[(E)-2-(4-methylphenyl)sulfanylethenyl]urea.
What is the SMILES notation for 1-diazenyl-3-methyl-1-[(E)-2-(4-methylphenyl)sulfanylethenyl]urea?
The canonical SMILES for 1-diazenyl-3-methyl-1-[(E)-2-(4-methylphenyl)sulfanylethenyl]urea is [H]/N=N/N(/C=C/Sc1ccc(C)cc1)C(=O)NC.
What is the InChIKey of 1-diazenyl-3-methyl-1-[(E)-2-(4-methylphenyl)sulfanylethenyl]urea?
The InChIKey is TYGWELGERUTNEX-DZSZGWLZSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-9-3-5-10(6-4-9)17-8-7-15(14-12)11(16)13-2/h3-8,12H,1-2H3,(H,13,16)/b8-7+,14-12+.
What are the key properties of 1-diazenyl-3-methyl-1-[(E)-2-(4-methylphenyl)sulfanylethenyl]urea?
1-diazenyl-3-methyl-1-[(E)-2-(4-methylphenyl)sulfanylethenyl]urea has a molecular weight of 250.33 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diazenyl-3-methyl-1-[(E)-2-(4-methylphenyl)sulfanylethenyl]urea is sourced from PubChem (CID 130323731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).