N-butan-2-yl-3-(4-methylphenyl)sulfanylpropanamide

C14H21NOS — CID 3420635

IUPACN-butan-2-yl-3-(4-methylphenyl)sulfanylpropanamide
SMILESCCC(C)NC(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C14H21NOS/c1-4-12(3)15-14(16)9-10-17-13-7-5-11(2)6-8-13/h5-8,12H,4,9-10H2,1-3H3,(H,15,16)
InChIKeyDLHISPZCQXIFHW-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.39
Rot. Bonds6

About N-butan-2-yl-3-(4-methylphenyl)sulfanylpropanamide

N-butan-2-yl-3-(4-methylphenyl)sulfanylpropanamide (PubChem CID 3420635) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is N-butan-2-yl-3-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-(4-methylphenyl)sulfanylpropanamide
PubChem CID3420635
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC NameN-butan-2-yl-3-(4-methylphenyl)sulfanylpropanamide
SMILESCCC(C)NC(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C14H21NOS/c1-4-12(3)15-14(16)9-10-17-13-7-5-11(2)6-8-13/h5-8,12H,4,9-10H2,1-3H3,(H,15,16)
InChIKeyDLHISPZCQXIFHW-UHFFFAOYSA-N
XLogP3.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of N-butan-2-yl-3-(4-methylphenyl)sulfanylpropanamide (CID 3420635) is N-butan-2-yl-3-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for N-butan-2-yl-3-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for N-butan-2-yl-3-(4-methylphenyl)sulfanylpropanamide is CCC(C)NC(=O)CCSc1ccc(C)cc1.
What is the InChIKey of N-butan-2-yl-3-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is DLHISPZCQXIFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-4-12(3)15-14(16)9-10-17-13-7-5-11(2)6-8-13/h5-8,12H,4,9-10H2,1-3H3,(H,15,16).
What are the key properties of N-butan-2-yl-3-(4-methylphenyl)sulfanylpropanamide?
N-butan-2-yl-3-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 251.39 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 3420635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).