1-phenyl-3-[2-[(2,4,6-trimethylphenyl)methylsulfanyl]ethyl]urea

C19H24N2OS — CID 2741949

IUPAC1-phenyl-3-[2-[(2,4,6-trimethylphenyl)methylsulfanyl]ethyl]urea
SMILESCc1cc(C)c(CSCCNC(=O)Nc2ccccc2)c(C)c1
InChIInChI=1S/C19H24N2OS/c1-14-11-15(2)18(16(3)12-14)13-23-10-9-20-19(22)21-17-7-5-4-6-8-17/h4-8,11-12H,9-10,13H2,1-3H3,(H2,20,21,22)
InChIKeyKKUWDHFRCZOMNH-UHFFFAOYSA-N
MW328.48 g/mol
LogP4.67
Rot. Bonds6

About 1-phenyl-3-[2-[(2,4,6-trimethylphenyl)methylsulfanyl]ethyl]urea

1-phenyl-3-[2-[(2,4,6-trimethylphenyl)methylsulfanyl]ethyl]urea (PubChem CID 2741949) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is 1-phenyl-3-[2-[(2,4,6-trimethylphenyl)methylsulfanyl]ethyl]urea.

Molecular Properties

Compound Name1-phenyl-3-[2-[(2,4,6-trimethylphenyl)methylsulfanyl]ethyl]urea
PubChem CID2741949
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC Name1-phenyl-3-[2-[(2,4,6-trimethylphenyl)methylsulfanyl]ethyl]urea
SMILESCc1cc(C)c(CSCCNC(=O)Nc2ccccc2)c(C)c1
InChIInChI=1S/C19H24N2OS/c1-14-11-15(2)18(16(3)12-14)13-23-10-9-20-19(22)21-17-7-5-4-6-8-17/h4-8,11-12H,9-10,13H2,1-3H3,(H2,20,21,22)
InChIKeyKKUWDHFRCZOMNH-UHFFFAOYSA-N
XLogP4.67
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[2-[(2,4,6-trimethylphenyl)methylsulfanyl]ethyl]urea?
The IUPAC name of 1-phenyl-3-[2-[(2,4,6-trimethylphenyl)methylsulfanyl]ethyl]urea (CID 2741949) is 1-phenyl-3-[2-[(2,4,6-trimethylphenyl)methylsulfanyl]ethyl]urea.
What is the SMILES notation for 1-phenyl-3-[2-[(2,4,6-trimethylphenyl)methylsulfanyl]ethyl]urea?
The canonical SMILES for 1-phenyl-3-[2-[(2,4,6-trimethylphenyl)methylsulfanyl]ethyl]urea is Cc1cc(C)c(CSCCNC(=O)Nc2ccccc2)c(C)c1.
What is the InChIKey of 1-phenyl-3-[2-[(2,4,6-trimethylphenyl)methylsulfanyl]ethyl]urea?
The InChIKey is KKUWDHFRCZOMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS/c1-14-11-15(2)18(16(3)12-14)13-23-10-9-20-19(22)21-17-7-5-4-6-8-17/h4-8,11-12H,9-10,13H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-phenyl-3-[2-[(2,4,6-trimethylphenyl)methylsulfanyl]ethyl]urea?
1-phenyl-3-[2-[(2,4,6-trimethylphenyl)methylsulfanyl]ethyl]urea has a molecular weight of 328.48 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[2-[(2,4,6-trimethylphenyl)methylsulfanyl]ethyl]urea is sourced from PubChem (CID 2741949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).