3-(4-methylphenyl)sulfanyl-N-propan-2-ylpropanamide

C13H19NOS — CID 848239

IUPAC3-(4-methylphenyl)sulfanyl-N-propan-2-ylpropanamide
SMILESCc1ccc(SCCC(=O)NC(C)C)cc1
InChIInChI=1S/C13H19NOS/c1-10(2)14-13(15)8-9-16-12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3,(H,14,15)
InChIKeySMXRQSOIKWFTIQ-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.00
Rot. Bonds5

About 3-(4-methylphenyl)sulfanyl-N-propan-2-ylpropanamide

3-(4-methylphenyl)sulfanyl-N-propan-2-ylpropanamide (PubChem CID 848239) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfanyl-N-propan-2-ylpropanamide
PubChem CID848239
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name3-(4-methylphenyl)sulfanyl-N-propan-2-ylpropanamide
SMILESCc1ccc(SCCC(=O)NC(C)C)cc1
InChIInChI=1S/C13H19NOS/c1-10(2)14-13(15)8-9-16-12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3,(H,14,15)
InChIKeySMXRQSOIKWFTIQ-UHFFFAOYSA-N
XLogP3.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfanyl-N-propan-2-ylpropanamide?
The IUPAC name of 3-(4-methylphenyl)sulfanyl-N-propan-2-ylpropanamide (CID 848239) is 3-(4-methylphenyl)sulfanyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-(4-methylphenyl)sulfanyl-N-propan-2-ylpropanamide?
The canonical SMILES for 3-(4-methylphenyl)sulfanyl-N-propan-2-ylpropanamide is Cc1ccc(SCCC(=O)NC(C)C)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfanyl-N-propan-2-ylpropanamide?
The InChIKey is SMXRQSOIKWFTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-10(2)14-13(15)8-9-16-12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3,(H,14,15).
What are the key properties of 3-(4-methylphenyl)sulfanyl-N-propan-2-ylpropanamide?
3-(4-methylphenyl)sulfanyl-N-propan-2-ylpropanamide has a molecular weight of 237.37 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfanyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 848239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).