3-(4-chlorophenyl)sulfanyl-N-[3-(methylamino)propyl]propanamide;hydrochloride

C13H20Cl2N2OS — CID 119431353

IUPAC3-(4-chlorophenyl)sulfanyl-N-[3-(methylamino)propyl]propanamide;hydrochloride
SMILESCNCCCNC(=O)CCSc1ccc(Cl)cc1.Cl
InChIInChI=1S/C13H19ClN2OS.ClH/c1-15-8-2-9-16-13(17)7-10-18-12-5-3-11(14)4-6-12;/h3-6,15H,2,7-10H2,1H3,(H,16,17);1H
InChIKeyLHIBZKLMZCFVNN-UHFFFAOYSA-N
MW323.29 g/mol
LogP2.97
Rot. Bonds8

About 3-(4-chlorophenyl)sulfanyl-N-[3-(methylamino)propyl]propanamide;hydrochloride

3-(4-chlorophenyl)sulfanyl-N-[3-(methylamino)propyl]propanamide;hydrochloride (PubChem CID 119431353) has the molecular formula C13H20Cl2N2OS and a molecular weight of 323.29 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-[3-(methylamino)propyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-N-[3-(methylamino)propyl]propanamide;hydrochloride
PubChem CID119431353
Molecular FormulaC13H20Cl2N2OS
Molecular Weight323.29 g/mol
Exact Mass322.07
IUPAC Name3-(4-chlorophenyl)sulfanyl-N-[3-(methylamino)propyl]propanamide;hydrochloride
SMILESCNCCCNC(=O)CCSc1ccc(Cl)cc1.Cl
InChIInChI=1S/C13H19ClN2OS.ClH/c1-15-8-2-9-16-13(17)7-10-18-12-5-3-11(14)4-6-12;/h3-6,15H,2,7-10H2,1H3,(H,16,17);1H
InChIKeyLHIBZKLMZCFVNN-UHFFFAOYSA-N
XLogP2.97
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)sulfanyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride
CID 119500449
4-(4-chlorophenyl)-N-[3-(methylamino)propyl]-4-oxobutanamide;hydrochloride
CID 119432701
4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide
CID 43388979
4-(4-chlorophenyl)-N-[3-(methylamino)propyl]butanamide
CID 174351347
4-(4-chlorophenyl)sulfanyl-N-methylbutan-1-amine
CID 62583689
4-amino-N-[2-(4-chlorophenyl)sulfanylethyl]pentanamide;hydrochloride
CID 120559309
3-(4-chlorophenyl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 2634604
3-(4-chlorophenyl)sulfanyl-N-[2-(ethylamino)-2-oxoethyl]propanamide
CID 9224495
N-[3-(4-chlorophenyl)propyl]-4-(methylamino)butanamide
CID 119764682
4-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]butanamide
CID 112759806
4-chloro-N-[2-[4-(methylamino)butanoylamino]ethyl]benzamide;hydrochloride
CID 119703400
3-(4-chlorophenyl)sulfanyl-N-(3-methyl-2-propan-2-ylbutyl)propanamide
CID 102914732

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-[3-(methylamino)propyl]propanamide;hydrochloride?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-[3-(methylamino)propyl]propanamide;hydrochloride (CID 119431353) is 3-(4-chlorophenyl)sulfanyl-N-[3-(methylamino)propyl]propanamide;hydrochloride.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-[3-(methylamino)propyl]propanamide;hydrochloride?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-[3-(methylamino)propyl]propanamide;hydrochloride is CNCCCNC(=O)CCSc1ccc(Cl)cc1.Cl.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-[3-(methylamino)propyl]propanamide;hydrochloride?
The InChIKey is LHIBZKLMZCFVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2OS.ClH/c1-15-8-2-9-16-13(17)7-10-18-12-5-3-11(14)4-6-12;/h3-6,15H,2,7-10H2,1H3,(H,16,17);1H.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-[3-(methylamino)propyl]propanamide;hydrochloride?
3-(4-chlorophenyl)sulfanyl-N-[3-(methylamino)propyl]propanamide;hydrochloride has a molecular weight of 323.29 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-N-[3-(methylamino)propyl]propanamide;hydrochloride is sourced from PubChem (CID 119431353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).