1-(2,4-diethyl-5-methylphenyl)-3-methyl-1-sulfanylurea

C13H20N2OS — CID 88791782

IUPAC1-(2,4-diethyl-5-methylphenyl)-3-methyl-1-sulfanylurea
SMILESCCc1cc(CC)c(N(S)C(=O)NC)cc1C
InChIInChI=1S/C13H20N2OS/c1-5-10-8-11(6-2)12(7-9(10)3)15(17)13(16)14-4/h7-8,17H,5-6H2,1-4H3,(H,14,16)
InChIKeyAHJLYKRXDDHPJK-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.11
Rot. Bonds3

About 1-(2,4-diethyl-5-methylphenyl)-3-methyl-1-sulfanylurea

1-(2,4-diethyl-5-methylphenyl)-3-methyl-1-sulfanylurea (PubChem CID 88791782) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-(2,4-diethyl-5-methylphenyl)-3-methyl-1-sulfanylurea.

Molecular Properties

Compound Name1-(2,4-diethyl-5-methylphenyl)-3-methyl-1-sulfanylurea
PubChem CID88791782
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name1-(2,4-diethyl-5-methylphenyl)-3-methyl-1-sulfanylurea
SMILESCCc1cc(CC)c(N(S)C(=O)NC)cc1C
InChIInChI=1S/C13H20N2OS/c1-5-10-8-11(6-2)12(7-9(10)3)15(17)13(16)14-4/h7-8,17H,5-6H2,1-4H3,(H,14,16)
InChIKeyAHJLYKRXDDHPJK-UHFFFAOYSA-N
XLogP3.11
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-diethyl-5-methylphenyl)-3-methyl-1-sulfanylurea?
The IUPAC name of 1-(2,4-diethyl-5-methylphenyl)-3-methyl-1-sulfanylurea (CID 88791782) is 1-(2,4-diethyl-5-methylphenyl)-3-methyl-1-sulfanylurea.
What is the SMILES notation for 1-(2,4-diethyl-5-methylphenyl)-3-methyl-1-sulfanylurea?
The canonical SMILES for 1-(2,4-diethyl-5-methylphenyl)-3-methyl-1-sulfanylurea is CCc1cc(CC)c(N(S)C(=O)NC)cc1C.
What is the InChIKey of 1-(2,4-diethyl-5-methylphenyl)-3-methyl-1-sulfanylurea?
The InChIKey is AHJLYKRXDDHPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-5-10-8-11(6-2)12(7-9(10)3)15(17)13(16)14-4/h7-8,17H,5-6H2,1-4H3,(H,14,16).
What are the key properties of 1-(2,4-diethyl-5-methylphenyl)-3-methyl-1-sulfanylurea?
1-(2,4-diethyl-5-methylphenyl)-3-methyl-1-sulfanylurea has a molecular weight of 252.38 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-diethyl-5-methylphenyl)-3-methyl-1-sulfanylurea is sourced from PubChem (CID 88791782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).