3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butylidene]propanamide

C21H25ClN2OS — CID 147253871

IUPAC3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butylidene]propanamide
SMILESCN(C)CCC/C=N/C(=O)CCc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN2OS/c1-24(2)16-6-5-15-23-21(25)14-9-17-7-3-4-8-20(17)26-19-12-10-18(22)11-13-19/h3-4,7-8,10-13,15H,5-6,9,14,16H2,1-2H3/b23-15+
InChIKeyCNFCZJCRNVBGLU-HZHRSRAPSA-N
MW388.96 g/mol
LogP5.36
Rot. Bonds9

About 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butylidene]propanamide

3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butylidene]propanamide (PubChem CID 147253871) has the molecular formula C21H25ClN2OS and a molecular weight of 388.96 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butylidene]propanamide.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butylidene]propanamide
PubChem CID147253871
Molecular FormulaC21H25ClN2OS
Molecular Weight388.96 g/mol
Exact Mass388.14
IUPAC Name3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butylidene]propanamide
SMILESCN(C)CCC/C=N/C(=O)CCc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN2OS/c1-24(2)16-6-5-15-23-21(25)14-9-17-7-3-4-8-20(17)26-19-12-10-18(22)11-13-19/h3-4,7-8,10-13,15H,5-6,9,14,16H2,1-2H3/b23-15+
InChIKeyCNFCZJCRNVBGLU-HZHRSRAPSA-N
XLogP5.36
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.96
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]propanamide
CID 69281023
3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(4-hydroxybutyl)propanamide
CID 11726259
3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide
CID 10319938
but-2-enedioic acid;1-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-methylpiperazine
CID 57352299
3-(2-phenylsulfanylphenyl)propanoic acid
CID 12551986
1-chloro-4-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]sulfanylbenzene
CID 2765524
methyl 2-[[2-(4-chlorophenyl)sulfanylphenyl]methylsulfanyl]benzoate
CID 2765521
4-chloro-2-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-6-(1-hydroxyethyl)phenol
CID 58192601
N'-[[2-(4-fluorophenyl)sulfanylphenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 3071797
N-[[2-(2,4-dichlorophenyl)sulfanylphenyl]methyl]-N',N'-dimethylbutane-1,4-diamine
CID 59066651
(2R)-2-[2-(4-chlorophenyl)sulfanylphenyl]-4-(dimethylamino)butanenitrile
CID 827188
bis(N,N,N'-trimethyl-N'-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine);hydrate;tetrahydrochloride
CID 172885426

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butylidene]propanamide?
The IUPAC name of 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butylidene]propanamide (CID 147253871) is 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butylidene]propanamide.
What is the SMILES notation for 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butylidene]propanamide?
The canonical SMILES for 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butylidene]propanamide is CN(C)CCC/C=N/C(=O)CCc1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butylidene]propanamide?
The InChIKey is CNFCZJCRNVBGLU-HZHRSRAPSA-N. The full InChI is InChI=1S/C21H25ClN2OS/c1-24(2)16-6-5-15-23-21(25)14-9-17-7-3-4-8-20(17)26-19-12-10-18(22)11-13-19/h3-4,7-8,10-13,15H,5-6,9,14,16H2,1-2H3/b23-15+.
What are the key properties of 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butylidene]propanamide?
3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butylidene]propanamide has a molecular weight of 388.96 g/mol, XLogP of 5.36, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butylidene]propanamide is sourced from PubChem (CID 147253871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).