3-[(3-chlorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide

C18H20ClNOS — CID 42889731

IUPAC3-[(3-chlorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide
SMILESCC(NC(=O)CCSCc1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C18H20ClNOS/c1-14(16-7-3-2-4-8-16)20-18(21)10-11-22-13-15-6-5-9-17(19)12-15/h2-9,12,14H,10-11,13H2,1H3,(H,20,21)
InChIKeyVRKINVRTRRJMNC-UHFFFAOYSA-N
MW333.88 g/mol
LogP4.84
Rot. Bonds7

About 3-[(3-chlorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide

3-[(3-chlorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide (PubChem CID 42889731) has the molecular formula C18H20ClNOS and a molecular weight of 333.88 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide
PubChem CID42889731
Molecular FormulaC18H20ClNOS
Molecular Weight333.88 g/mol
Exact Mass333.10
IUPAC Name3-[(3-chlorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide
SMILESCC(NC(=O)CCSCc1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C18H20ClNOS/c1-14(16-7-3-2-4-8-16)20-18(21)10-11-22-13-15-6-5-9-17(19)12-15/h2-9,12,14H,10-11,13H2,1H3,(H,20,21)
InChIKeyVRKINVRTRRJMNC-UHFFFAOYSA-N
XLogP4.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.88
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-benzylsulfanyl-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 7377224
3-[2-(3-chlorophenyl)ethylamino]-N-(1-phenylethyl)propanamide
CID 109020118
3-benzylsulfanyl-N-[1-(4-tert-butylphenyl)ethyl]propanamide
CID 132653746
3-benzylsulfanyl-N-[1-(3,4-dimethylphenyl)ethyl]propanamide
CID 132651265
N-[1-(3-chlorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 42953335
2-(3-chlorophenyl)sulfanyl-N-(1-phenylethyl)acetamide
CID 2951148
3-benzylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]propanamide
CID 133220086
N-butan-2-yl-2-[(3-chlorophenyl)methylsulfanyl]acetamide
CID 60629254
3-benzylsulfanyl-N-butan-2-ylpropanamide
CID 19916451
N'-[(1R)-1-(2,4-dichlorophenyl)ethyl]-N-[(1S)-1-phenylethyl]butanediamide
CID 97088982
N'-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-[(1R)-1-phenylethyl]butanediamide
CID 97088981
2-(3-chlorophenyl)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 133202355

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide?
The IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide (CID 42889731) is 3-[(3-chlorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide.
What is the SMILES notation for 3-[(3-chlorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide?
The canonical SMILES for 3-[(3-chlorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide is CC(NC(=O)CCSCc1cccc(Cl)c1)c1ccccc1.
What is the InChIKey of 3-[(3-chlorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide?
The InChIKey is VRKINVRTRRJMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNOS/c1-14(16-7-3-2-4-8-16)20-18(21)10-11-22-13-15-6-5-9-17(19)12-15/h2-9,12,14H,10-11,13H2,1H3,(H,20,21).
What are the key properties of 3-[(3-chlorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide?
3-[(3-chlorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide has a molecular weight of 333.88 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide is sourced from PubChem (CID 42889731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).