N-methyl-N-(2-methylbutyl)-2-(4-sulfanylphenyl)acetamide

C14H21NOS — CID 107022525

IUPACN-methyl-N-(2-methylbutyl)-2-(4-sulfanylphenyl)acetamide
SMILESCCC(C)CN(C)C(=O)Cc1ccc(S)cc1
InChIInChI=1S/C14H21NOS/c1-4-11(2)10-15(3)14(16)9-12-5-7-13(17)8-6-12/h5-8,11,17H,4,9-10H2,1-3H3
InChIKeyRIEJWCSAOZWRDV-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.02
Rot. Bonds5

About N-methyl-N-(2-methylbutyl)-2-(4-sulfanylphenyl)acetamide

N-methyl-N-(2-methylbutyl)-2-(4-sulfanylphenyl)acetamide (PubChem CID 107022525) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is N-methyl-N-(2-methylbutyl)-2-(4-sulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-methyl-N-(2-methylbutyl)-2-(4-sulfanylphenyl)acetamide
PubChem CID107022525
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC NameN-methyl-N-(2-methylbutyl)-2-(4-sulfanylphenyl)acetamide
SMILESCCC(C)CN(C)C(=O)Cc1ccc(S)cc1
InChIInChI=1S/C14H21NOS/c1-4-11(2)10-15(3)14(16)9-12-5-7-13(17)8-6-12/h5-8,11,17H,4,9-10H2,1-3H3
InChIKeyRIEJWCSAOZWRDV-UHFFFAOYSA-N
XLogP3.02
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
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 N-methyl-N-(2-methylbutyl)-2-(4-sulfanylphenyl)acetamide?
The IUPAC name of N-methyl-N-(2-methylbutyl)-2-(4-sulfanylphenyl)acetamide (CID 107022525) is N-methyl-N-(2-methylbutyl)-2-(4-sulfanylphenyl)acetamide.
What is the SMILES notation for N-methyl-N-(2-methylbutyl)-2-(4-sulfanylphenyl)acetamide?
The canonical SMILES for N-methyl-N-(2-methylbutyl)-2-(4-sulfanylphenyl)acetamide is CCC(C)CN(C)C(=O)Cc1ccc(S)cc1.
What is the InChIKey of N-methyl-N-(2-methylbutyl)-2-(4-sulfanylphenyl)acetamide?
The InChIKey is RIEJWCSAOZWRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-4-11(2)10-15(3)14(16)9-12-5-7-13(17)8-6-12/h5-8,11,17H,4,9-10H2,1-3H3.
What are the key properties of N-methyl-N-(2-methylbutyl)-2-(4-sulfanylphenyl)acetamide?
N-methyl-N-(2-methylbutyl)-2-(4-sulfanylphenyl)acetamide has a molecular weight of 251.39 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2-methylbutyl)-2-(4-sulfanylphenyl)acetamide is sourced from PubChem (CID 107022525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).