N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(dimethylamino)propanamide

C15H23ClN2OS — CID 119065161

IUPACN-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(dimethylamino)propanamide
SMILESCC(C(=O)NCCCSCc1ccccc1Cl)N(C)C
InChIInChI=1S/C15H23ClN2OS/c1-12(18(2)3)15(19)17-9-6-10-20-11-13-7-4-5-8-14(13)16/h4-5,7-8,12H,6,9-11H2,1-3H3,(H,17,19)
InChIKeyWJBAHHXYNVCQND-UHFFFAOYSA-N
MW314.88 g/mol
LogP3.03
Rot. Bonds8

About N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(dimethylamino)propanamide

N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(dimethylamino)propanamide (PubChem CID 119065161) has the molecular formula C15H23ClN2OS and a molecular weight of 314.88 g/mol. Its IUPAC name is N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(dimethylamino)propanamide.

Molecular Properties

Compound NameN-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(dimethylamino)propanamide
PubChem CID119065161
Molecular FormulaC15H23ClN2OS
Molecular Weight314.88 g/mol
Exact Mass314.12
IUPAC NameN-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(dimethylamino)propanamide
SMILESCC(C(=O)NCCCSCc1ccccc1Cl)N(C)C
InChIInChI=1S/C15H23ClN2OS/c1-12(18(2)3)15(19)17-9-6-10-20-11-13-7-4-5-8-14(13)16/h4-5,7-8,12H,6,9-11H2,1-3H3,(H,17,19)
InChIKeyWJBAHHXYNVCQND-UHFFFAOYSA-N
XLogP3.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.88
LogP ≤ 53.03
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

(2S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2-oxopyrrolidin-1-yl)propanamide
CID 99946891
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-propylurea
CID 100748298
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 132672238
2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 132716028
2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132712267
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 30221954
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 43897340
2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 133152084
1-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-3-(1-methyltriazol-4-yl)urea
CID 74247222
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(2-ethylphenoxy)propanamide
CID 43875303
(2R)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(2-ethylphenoxy)propanamide
CID 28564714
methyl 3-[3-[(2-chlorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
CID 100695772

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(dimethylamino)propanamide?
The IUPAC name of N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(dimethylamino)propanamide (CID 119065161) is N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(dimethylamino)propanamide.
What is the SMILES notation for N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(dimethylamino)propanamide?
The canonical SMILES for N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(dimethylamino)propanamide is CC(C(=O)NCCCSCc1ccccc1Cl)N(C)C.
What is the InChIKey of N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(dimethylamino)propanamide?
The InChIKey is WJBAHHXYNVCQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2OS/c1-12(18(2)3)15(19)17-9-6-10-20-11-13-7-4-5-8-14(13)16/h4-5,7-8,12H,6,9-11H2,1-3H3,(H,17,19).
What are the key properties of N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(dimethylamino)propanamide?
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(dimethylamino)propanamide has a molecular weight of 314.88 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(dimethylamino)propanamide is sourced from PubChem (CID 119065161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).