1-(3,4-dichlorophenyl)-N-ethyl-2-(thian-4-yl)ethanamine

C15H21Cl2NS — CID 105077128

IUPAC1-(3,4-dichlorophenyl)-N-ethyl-2-(thian-4-yl)ethanamine
SMILESCCNC(CC1CCSCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H21Cl2NS/c1-2-18-15(9-11-5-7-19-8-6-11)12-3-4-13(16)14(17)10-12/h3-4,10-11,15,18H,2,5-9H2,1H3
InChIKeyFZIMEKHIMVSHEW-UHFFFAOYSA-N
MW318.31 g/mol
LogP5.18
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-N-ethyl-2-(thian-4-yl)ethanamine

1-(3,4-dichlorophenyl)-N-ethyl-2-(thian-4-yl)ethanamine (PubChem CID 105077128) has the molecular formula C15H21Cl2NS and a molecular weight of 318.31 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-N-ethyl-2-(thian-4-yl)ethanamine.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-N-ethyl-2-(thian-4-yl)ethanamine
PubChem CID105077128
Molecular FormulaC15H21Cl2NS
Molecular Weight318.31 g/mol
Exact Mass317.08
IUPAC Name1-(3,4-dichlorophenyl)-N-ethyl-2-(thian-4-yl)ethanamine
SMILESCCNC(CC1CCSCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H21Cl2NS/c1-2-18-15(9-11-5-7-19-8-6-11)12-3-4-13(16)14(17)10-12/h3-4,10-11,15,18H,2,5-9H2,1H3
InChIKeyFZIMEKHIMVSHEW-UHFFFAOYSA-N
XLogP5.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.31
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-1-(3-propylphenyl)-2-(thian-4-yl)ethanamine
CID 105188025
1-(3-chlorothiophen-2-yl)-N-ethyl-2-(thian-4-yl)ethanamine
CID 107361859
1-(3-bromo-4-chlorophenyl)-2-cyclopentyl-N-ethylethanamine
CID 113337189
2-cyclobutyl-1-(3,4-dichlorophenyl)-N-methylethanamine
CID 81491759
1-(4-chloro-3-fluorophenyl)-2-cyclohexyl-N-ethylethanamine
CID 107992592
N-ethyl-1-(2-ethylpyrazol-3-yl)-2-(thian-4-yl)ethanamine
CID 105148508
N-[1-(3,4-dichlorophenyl)ethyl]thian-4-amine
CID 43394908
N-(1-cyclopropylethyl)-1-(3,4-dichlorophenyl)propan-1-amine
CID 43776540
N-ethyl-1-(5-fluoro-2-methylphenyl)-2-(thian-4-yl)ethanamine
CID 105142551
N-methyl-1-(4-methylphenyl)-2-(thian-4-yl)ethanamine
CID 105092320
2-cyclopropyl-N-ethyl-1-(3-fluoro-4-methylphenyl)ethanamine
CID 64906377
1-(2-chloro-5-fluorophenyl)-N-methyl-2-(thian-4-yl)ethanamine
CID 105397023

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-N-ethyl-2-(thian-4-yl)ethanamine?
The IUPAC name of 1-(3,4-dichlorophenyl)-N-ethyl-2-(thian-4-yl)ethanamine (CID 105077128) is 1-(3,4-dichlorophenyl)-N-ethyl-2-(thian-4-yl)ethanamine.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-N-ethyl-2-(thian-4-yl)ethanamine?
The canonical SMILES for 1-(3,4-dichlorophenyl)-N-ethyl-2-(thian-4-yl)ethanamine is CCNC(CC1CCSCC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-N-ethyl-2-(thian-4-yl)ethanamine?
The InChIKey is FZIMEKHIMVSHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2NS/c1-2-18-15(9-11-5-7-19-8-6-11)12-3-4-13(16)14(17)10-12/h3-4,10-11,15,18H,2,5-9H2,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)-N-ethyl-2-(thian-4-yl)ethanamine?
1-(3,4-dichlorophenyl)-N-ethyl-2-(thian-4-yl)ethanamine has a molecular weight of 318.31 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-N-ethyl-2-(thian-4-yl)ethanamine is sourced from PubChem (CID 105077128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).