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

C17H28N2OS — CID 2741950

IUPAC1-tert-butyl-3-[2-[(2,4,6-trimethylphenyl)methylsulfanyl]ethyl]urea
SMILESCc1cc(C)c(CSCCNC(=O)NC(C)(C)C)c(C)c1
InChIInChI=1S/C17H28N2OS/c1-12-9-13(2)15(14(3)10-12)11-21-8-7-18-16(20)19-17(4,5)6/h9-10H,7-8,11H2,1-6H3,(H2,18,19,20)
InChIKeyOVVFXIQSVHAHJU-UHFFFAOYSA-N
MW308.49 g/mol
LogP3.94
Rot. Bonds5

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

1-tert-butyl-3-[2-[(2,4,6-trimethylphenyl)methylsulfanyl]ethyl]urea (PubChem CID 2741950) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-[(2,4,6-trimethylphenyl)methylsulfanyl]ethyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-[(2,4,6-trimethylphenyl)methylsulfanyl]ethyl]urea
PubChem CID2741950
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Name1-tert-butyl-3-[2-[(2,4,6-trimethylphenyl)methylsulfanyl]ethyl]urea
SMILESCc1cc(C)c(CSCCNC(=O)NC(C)(C)C)c(C)c1
InChIInChI=1S/C17H28N2OS/c1-12-9-13(2)15(14(3)10-12)11-21-8-7-18-16(20)19-17(4,5)6/h9-10H,7-8,11H2,1-6H3,(H2,18,19,20)
InChIKeyOVVFXIQSVHAHJU-UHFFFAOYSA-N
XLogP3.94
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.94
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-tert-butyl-3-[2-[(2,4,6-trimethylphenyl)methylsulfanyl]ethyl]urea?
The IUPAC name of 1-tert-butyl-3-[2-[(2,4,6-trimethylphenyl)methylsulfanyl]ethyl]urea (CID 2741950) is 1-tert-butyl-3-[2-[(2,4,6-trimethylphenyl)methylsulfanyl]ethyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[2-[(2,4,6-trimethylphenyl)methylsulfanyl]ethyl]urea?
The canonical SMILES for 1-tert-butyl-3-[2-[(2,4,6-trimethylphenyl)methylsulfanyl]ethyl]urea is Cc1cc(C)c(CSCCNC(=O)NC(C)(C)C)c(C)c1.
What is the InChIKey of 1-tert-butyl-3-[2-[(2,4,6-trimethylphenyl)methylsulfanyl]ethyl]urea?
The InChIKey is OVVFXIQSVHAHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-12-9-13(2)15(14(3)10-12)11-21-8-7-18-16(20)19-17(4,5)6/h9-10H,7-8,11H2,1-6H3,(H2,18,19,20).
What are the key properties of 1-tert-butyl-3-[2-[(2,4,6-trimethylphenyl)methylsulfanyl]ethyl]urea?
1-tert-butyl-3-[2-[(2,4,6-trimethylphenyl)methylsulfanyl]ethyl]urea has a molecular weight of 308.49 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-[(2,4,6-trimethylphenyl)methylsulfanyl]ethyl]urea is sourced from PubChem (CID 2741950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).