3-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-diethylpropan-1-amine;hydrochloride

C14H22Cl3NS — CID 3031212

IUPAC3-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-diethylpropan-1-amine;hydrochloride
SMILESCCN(CC)CCCSCc1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C14H21Cl2NS.ClH/c1-3-17(4-2)8-5-9-18-11-12-6-7-13(15)10-14(12)16;/h6-7,10H,3-5,8-9,11H2,1-2H3;1H
InChIKeyNYVCSHDEARWYAZ-UHFFFAOYSA-N
MW342.76 g/mol
LogP5.38
Rot. Bonds8

About 3-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-diethylpropan-1-amine;hydrochloride

3-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-diethylpropan-1-amine;hydrochloride (PubChem CID 3031212) has the molecular formula C14H22Cl3NS and a molecular weight of 342.76 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-diethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-diethylpropan-1-amine;hydrochloride
PubChem CID3031212
Molecular FormulaC14H22Cl3NS
Molecular Weight342.76 g/mol
Exact Mass341.05
IUPAC Name3-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-diethylpropan-1-amine;hydrochloride
SMILESCCN(CC)CCCSCc1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C14H21Cl2NS.ClH/c1-3-17(4-2)8-5-9-18-11-12-6-7-13(15)10-14(12)16;/h6-7,10H,3-5,8-9,11H2,1-2H3;1H
InChIKeyNYVCSHDEARWYAZ-UHFFFAOYSA-N
XLogP5.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.76
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Thiobencarb
CID 34192
Orbencarb
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2-[(2,6-dichlorobenzyl)sulfanyl]-N,N-dimethylacetamide
CID 900355
2,4-Dichlorobenzyl thiocyanate
CID 98538
(2,4-dichlorophenyl)methyl N,N-dimethylcarbamodithioate
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N-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfonylbutan-1-amine
CID 75426538
4-[(2,4-Dichlorophenyl)methylsulfanyl]-4-(2-fluorophenyl)-1-methylpiperidine
CID 12694051
2-[(Z)-2-(2,4-dichlorophenyl)vinyl]-4,5-dihydrothiazole
CID 6474283
2-[(2,6-Dichlorobenzyl)thio]ethylamine
CID 2776989
(2-chlorophenyl)methyl N,N-diethylcarbamodithioate
CID 101425594

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-diethylpropan-1-amine;hydrochloride?
The IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-diethylpropan-1-amine;hydrochloride (CID 3031212) is 3-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-diethylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-diethylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-diethylpropan-1-amine;hydrochloride is CCN(CC)CCCSCc1ccc(Cl)cc1Cl.Cl.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-diethylpropan-1-amine;hydrochloride?
The InChIKey is NYVCSHDEARWYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2NS.ClH/c1-3-17(4-2)8-5-9-18-11-12-6-7-13(15)10-14(12)16;/h6-7,10H,3-5,8-9,11H2,1-2H3;1H.
What are the key properties of 3-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-diethylpropan-1-amine;hydrochloride?
3-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-diethylpropan-1-amine;hydrochloride has a molecular weight of 342.76 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-diethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 3031212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).