4-tert-butyl-N-(2-methylsulfanylethyl)benzamide

C14H21NOS — CID 2191502

IUPAC4-tert-butyl-N-(2-methylsulfanylethyl)benzamide
SMILESCSCCNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H21NOS/c1-14(2,3)12-7-5-11(6-8-12)13(16)15-9-10-17-4/h5-8H,9-10H2,1-4H3,(H,15,16)
InChIKeyQQMCXARZBBCPRC-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.08
Rot. Bonds4

About 4-tert-butyl-N-(2-methylsulfanylethyl)benzamide

4-tert-butyl-N-(2-methylsulfanylethyl)benzamide (PubChem CID 2191502) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 4-tert-butyl-N-(2-methylsulfanylethyl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(2-methylsulfanylethyl)benzamide
PubChem CID2191502
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name4-tert-butyl-N-(2-methylsulfanylethyl)benzamide
SMILESCSCCNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H21NOS/c1-14(2,3)12-7-5-11(6-8-12)13(16)15-9-10-17-4/h5-8H,9-10H2,1-4H3,(H,15,16)
InChIKeyQQMCXARZBBCPRC-UHFFFAOYSA-N
XLogP3.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
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 4-tert-butyl-N-(2-methylsulfanylethyl)benzamide?
The IUPAC name of 4-tert-butyl-N-(2-methylsulfanylethyl)benzamide (CID 2191502) is 4-tert-butyl-N-(2-methylsulfanylethyl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(2-methylsulfanylethyl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(2-methylsulfanylethyl)benzamide is CSCCNC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-(2-methylsulfanylethyl)benzamide?
The InChIKey is QQMCXARZBBCPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-14(2,3)12-7-5-11(6-8-12)13(16)15-9-10-17-4/h5-8H,9-10H2,1-4H3,(H,15,16).
What are the key properties of 4-tert-butyl-N-(2-methylsulfanylethyl)benzamide?
4-tert-butyl-N-(2-methylsulfanylethyl)benzamide has a molecular weight of 251.39 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(2-methylsulfanylethyl)benzamide is sourced from PubChem (CID 2191502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).