2-butylsulfanyl-N-methyl-N-phenylpropanamide

C14H21NOS — CID 78762085

IUPAC2-butylsulfanyl-N-methyl-N-phenylpropanamide
SMILESCCCCSC(C)C(=O)N(C)c1ccccc1
InChIInChI=1S/C14H21NOS/c1-4-5-11-17-12(2)14(16)15(3)13-9-7-6-8-10-13/h6-10,12H,4-5,11H2,1-3H3
InChIKeyMQXUQEXZBBDJSJ-UHFFFAOYSA-N
MW251.40 g/mol
LogP3.57
Rot. Bonds6

About 2-butylsulfanyl-N-methyl-N-phenylpropanamide

2-butylsulfanyl-N-methyl-N-phenylpropanamide (PubChem CID 78762085) has the molecular formula C14H21NOS and a molecular weight of 251.40 g/mol. Its IUPAC name is 2-butylsulfanyl-N-methyl-N-phenylpropanamide.

Molecular Properties

Compound Name2-butylsulfanyl-N-methyl-N-phenylpropanamide
PubChem CID78762085
Molecular FormulaC14H21NOS
Molecular Weight251.40 g/mol
Exact Mass251.13
IUPAC Name2-butylsulfanyl-N-methyl-N-phenylpropanamide
SMILESCCCCSC(C)C(=O)N(C)c1ccccc1
InChIInChI=1S/C14H21NOS/c1-4-5-11-17-12(2)14(16)15(3)13-9-7-6-8-10-13/h6-10,12H,4-5,11H2,1-3H3
InChIKeyMQXUQEXZBBDJSJ-UHFFFAOYSA-N
XLogP3.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-methyl-N-phenylpropanamide
CID 87033416
2-[[3-(dimethylsulfamoyl)phenyl]methylsulfanyl]-N-methyl-N-phenylpropanamide
CID 56807991
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide
CID 7856781
2-butylsulfanyl-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 134037922
2-hydroxy-2-[1-hydroxy-2-(N-methylanilino)-2-oxoethyl]sulfanyl-N-methyl-N-phenylacetamide
CID 68882246
N-methyl-N-phenylnonanamide
CID 54136731
N,3-dimethyl-N-phenylpentanamide
CID 147359069
N-methyl-N-phenyl-2-[(1S)-1-phenylethyl]sulfanylacetamide
CID 95899111
4-amino-N,2-dimethyl-N-phenyl-4-sulfanylidenebutanamide
CID 82116786
2-butylsulfanyl-N-(2-methylsulfanylphenyl)propanamide
CID 78762081
1-methyl-1-phenyl-3,3-dipropylurea
CID 20524964
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-methyl-N-phenylpropanamide
CID 4814927

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-N-methyl-N-phenylpropanamide?
The IUPAC name of 2-butylsulfanyl-N-methyl-N-phenylpropanamide (CID 78762085) is 2-butylsulfanyl-N-methyl-N-phenylpropanamide.
What is the SMILES notation for 2-butylsulfanyl-N-methyl-N-phenylpropanamide?
The canonical SMILES for 2-butylsulfanyl-N-methyl-N-phenylpropanamide is CCCCSC(C)C(=O)N(C)c1ccccc1.
What is the InChIKey of 2-butylsulfanyl-N-methyl-N-phenylpropanamide?
The InChIKey is MQXUQEXZBBDJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-4-5-11-17-12(2)14(16)15(3)13-9-7-6-8-10-13/h6-10,12H,4-5,11H2,1-3H3.
What are the key properties of 2-butylsulfanyl-N-methyl-N-phenylpropanamide?
2-butylsulfanyl-N-methyl-N-phenylpropanamide has a molecular weight of 251.40 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N-methyl-N-phenylpropanamide is sourced from PubChem (CID 78762085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).