3-[(4-chlorophenyl)methylsulfanyl]-N,N-dipropylpropanamide

C16H24ClNOS — CID 118680080

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-N,N-dipropylpropanamide
SMILESCCCN(CCC)C(=O)CCSCc1ccc(Cl)cc1
InChIInChI=1S/C16H24ClNOS/c1-3-10-18(11-4-2)16(19)9-12-20-13-14-5-7-15(17)8-6-14/h5-8H,3-4,9-13H2,1-2H3
InChIKeyAFIUTNANSIMLTN-UHFFFAOYSA-N
MW313.89 g/mol
LogP4.61
Rot. Bonds9

About 3-[(4-chlorophenyl)methylsulfanyl]-N,N-dipropylpropanamide

3-[(4-chlorophenyl)methylsulfanyl]-N,N-dipropylpropanamide (PubChem CID 118680080) has the molecular formula C16H24ClNOS and a molecular weight of 313.89 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-N,N-dipropylpropanamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-N,N-dipropylpropanamide
PubChem CID118680080
Molecular FormulaC16H24ClNOS
Molecular Weight313.89 g/mol
Exact Mass313.13
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-N,N-dipropylpropanamide
SMILESCCCN(CCC)C(=O)CCSCc1ccc(Cl)cc1
InChIInChI=1S/C16H24ClNOS/c1-3-10-18(11-4-2)16(19)9-12-20-13-14-5-7-15(17)8-6-14/h5-8H,3-4,9-13H2,1-2H3
InChIKeyAFIUTNANSIMLTN-UHFFFAOYSA-N
XLogP4.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.89
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(4-chlorophenyl)methylsulfanyl]-N,N-dipropylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]propanoic acid
CID 61006968
1-[(4-chlorophenyl)methylsulfanyl]pentan-2-one
CID 114790785
5-[2-[2-(4-chlorophenyl)sulfanylacetyl]hydrazinyl]-5-oxo-N,N-dipropylpentanamide
CID 56550200
3-(3,4-difluorophenyl)-N,N-dipropylpropanamide
CID 86929569
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]acetic acid
CID 54901266
2-[(4-chlorophenyl)methylsulfanyl]-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylacetamide
CID 55361355
3-[(4-chlorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 4064424
2-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-N-(2-hydroxy-2-methylpropyl)acetamide
CID 79387561
N,N-dibutyl-3-[3-(dibutylamino)-3-oxopropyl]sulfanylpropanamide
CID 559874
5-[4-(4-chlorobenzoyl)piperazin-1-yl]-5-oxo-N,N-dipropylpentanamide
CID 56546311
ethyl 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 114791726
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methylphenyl)acetamide
CID 38016538

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-N,N-dipropylpropanamide?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-N,N-dipropylpropanamide (CID 118680080) is 3-[(4-chlorophenyl)methylsulfanyl]-N,N-dipropylpropanamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-N,N-dipropylpropanamide?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-N,N-dipropylpropanamide is CCCN(CCC)C(=O)CCSCc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-N,N-dipropylpropanamide?
The InChIKey is AFIUTNANSIMLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNOS/c1-3-10-18(11-4-2)16(19)9-12-20-13-14-5-7-15(17)8-6-14/h5-8H,3-4,9-13H2,1-2H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-N,N-dipropylpropanamide?
3-[(4-chlorophenyl)methylsulfanyl]-N,N-dipropylpropanamide has a molecular weight of 313.89 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-N,N-dipropylpropanamide is sourced from PubChem (CID 118680080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).