N-(2-tert-butylsulfanylethyl)-4-methylbenzamide

C14H21NOS — CID 2284918

IUPACN-(2-tert-butylsulfanylethyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCSC(C)(C)C)cc1
InChIInChI=1S/C14H21NOS/c1-11-5-7-12(8-6-11)13(16)15-9-10-17-14(2,3)4/h5-8H,9-10H2,1-4H3,(H,15,16)
InChIKeyOZXMJWOLOGXWAG-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.26
Rot. Bonds4

About N-(2-tert-butylsulfanylethyl)-4-methylbenzamide

N-(2-tert-butylsulfanylethyl)-4-methylbenzamide (PubChem CID 2284918) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-4-methylbenzamide
PubChem CID2284918
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC NameN-(2-tert-butylsulfanylethyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCSC(C)(C)C)cc1
InChIInChI=1S/C14H21NOS/c1-11-5-7-12(8-6-11)13(16)15-9-10-17-14(2,3)4/h5-8H,9-10H2,1-4H3,(H,15,16)
InChIKeyOZXMJWOLOGXWAG-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
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 N-(2-tert-butylsulfanylethyl)-4-methylbenzamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-4-methylbenzamide (CID 2284918) is N-(2-tert-butylsulfanylethyl)-4-methylbenzamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-4-methylbenzamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-4-methylbenzamide is Cc1ccc(C(=O)NCCSC(C)(C)C)cc1.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-4-methylbenzamide?
The InChIKey is OZXMJWOLOGXWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-11-5-7-12(8-6-11)13(16)15-9-10-17-14(2,3)4/h5-8H,9-10H2,1-4H3,(H,15,16).
What are the key properties of N-(2-tert-butylsulfanylethyl)-4-methylbenzamide?
N-(2-tert-butylsulfanylethyl)-4-methylbenzamide has a molecular weight of 251.39 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-4-methylbenzamide is sourced from PubChem (CID 2284918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).