3-[(4-chlorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide

C15H16ClNOS2 — CID 5179108

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(CCSCc1ccc(Cl)cc1)NCc1cccs1
InChIInChI=1S/C15H16ClNOS2/c16-13-5-3-12(4-6-13)11-19-9-7-15(18)17-10-14-2-1-8-20-14/h1-6,8H,7,9-11H2,(H,17,18)
InChIKeyPBSIWIYJMHDRDZ-UHFFFAOYSA-N
MW325.89 g/mol
LogP4.34
Rot. Bonds7

About 3-[(4-chlorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide

3-[(4-chlorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 5179108) has the molecular formula C15H16ClNOS2 and a molecular weight of 325.89 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide
PubChem CID5179108
Molecular FormulaC15H16ClNOS2
Molecular Weight325.89 g/mol
Exact Mass325.04
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(CCSCc1ccc(Cl)cc1)NCc1cccs1
InChIInChI=1S/C15H16ClNOS2/c16-13-5-3-12(4-6-13)11-19-9-7-15(18)17-10-14-2-1-8-20-14/h1-6,8H,7,9-11H2,(H,17,18)
InChIKeyPBSIWIYJMHDRDZ-UHFFFAOYSA-N
XLogP4.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.89
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]thiophene-2-carboxamide
CID 2805179
Thiophene-2-carboxylic acid [2-(4-chloro-phenyl)-2-oxo-ethyl]-amide
CID 856372
4-chloro-N-[2-(thiophen-2-yl)ethyl]benzamide
CID 2732263
N-[2-(4-chlorophenyl)ethyl]-2-thiophen-2-ylacetamide
CID 1245406
N-[(2-chlorophenyl)methyl]-3-methylthiophene-2-carboxamide
CID 2481080
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-methylthiophene-2-carboxamide
CID 2532766
N-(4-chlorobenzyl)-N'-isopropyl-N-(2-thienylmethyl)urea
CID 2726749
[(4-Chlorophenyl)methyl][1-(thiophen-2-yl)propan-2-yl]amine
CID 4868416
3-[(2-chlorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 4988112
N-[1-(4-chlorophenyl)ethyl]-2-thiophenecarboxamide
CID 11838961
3,4-dichloro-N-(2-thiophen-2-ylethyl)benzamide
CID 1511025
2-(4-Chlorophenyl)-5-methyl-1,3-thiazolidin-4-one
CID 2828158

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide (CID 5179108) is 3-[(4-chlorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide is O=C(CCSCc1ccc(Cl)cc1)NCc1cccs1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is PBSIWIYJMHDRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNOS2/c16-13-5-3-12(4-6-13)11-19-9-7-15(18)17-10-14-2-1-8-20-14/h1-6,8H,7,9-11H2,(H,17,18).
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
3-[(4-chlorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 325.89 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 5179108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).