3-(1-benzothiophen-4-ylsulfanyl)-N-methyl-3-phenylpropan-1-amine

C18H19NS2 — CID 23568936

IUPAC3-(1-benzothiophen-4-ylsulfanyl)-N-methyl-3-phenylpropan-1-amine
SMILESCNCCC(Sc1cccc2sccc12)c1ccccc1
InChIInChI=1S/C18H19NS2/c1-19-12-10-16(14-6-3-2-4-7-14)21-18-9-5-8-17-15(18)11-13-20-17/h2-9,11,13,16,19H,10,12H2,1H3
InChIKeyGDWQIQUEZCHDKU-UHFFFAOYSA-N
MW313.49 g/mol
LogP5.34
Rot. Bonds6

About 3-(1-benzothiophen-4-ylsulfanyl)-N-methyl-3-phenylpropan-1-amine

3-(1-benzothiophen-4-ylsulfanyl)-N-methyl-3-phenylpropan-1-amine (PubChem CID 23568936) has the molecular formula C18H19NS2 and a molecular weight of 313.49 g/mol. Its IUPAC name is 3-(1-benzothiophen-4-ylsulfanyl)-N-methyl-3-phenylpropan-1-amine.

Molecular Properties

Compound Name3-(1-benzothiophen-4-ylsulfanyl)-N-methyl-3-phenylpropan-1-amine
PubChem CID23568936
Molecular FormulaC18H19NS2
Molecular Weight313.49 g/mol
Exact Mass313.10
IUPAC Name3-(1-benzothiophen-4-ylsulfanyl)-N-methyl-3-phenylpropan-1-amine
SMILESCNCCC(Sc1cccc2sccc12)c1ccccc1
InChIInChI=1S/C18H19NS2/c1-19-12-10-16(14-6-3-2-4-7-14)21-18-9-5-8-17-15(18)11-13-20-17/h2-9,11,13,16,19H,10,12H2,1H3
InChIKeyGDWQIQUEZCHDKU-UHFFFAOYSA-N
XLogP5.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.49
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-3-phenyl-3-(2-propan-2-ylphenyl)sulfanylpropan-1-amine
CID 139613449
3-(2-ethylphenyl)sulfanyl-N-methyl-3-phenylpropan-1-amine;propanedioic acid
CID 157183023
(3R)-N-methyl-3-phenyl-3-thieno[2,3-c]pyridin-4-yloxypropan-1-amine
CID 10382276
(2S,3R)-3-(1-benzothiophen-4-yloxy)-2-fluoro-N-methyl-3-phenylpropan-1-amine
CID 58685509
N-methyl-3,3-diphenylpropan-1-amine;hydrochloride
CID 21467371
(1S,2R)-1-(1-benzothiophen-4-yloxy)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride
CID 69274798
3-[(7-fluoro-1-benzothiophen-4-yl)oxy]-N-methyl-3-phenylpropan-1-amine
CID 22171132
2-ethylsulfanyl-N-methyl-2-phenylethanamine
CID 62577533
N-(2-chloro-2-phenylethyl)thieno[3,2-c]pyridin-4-amine
CID 65027465
(2S)-2-hydroxy-2-phenylacetic acid;(1S)-3-(methylamino)-1-thiophen-2-ylpropan-1-ol
CID 11515325
N-methyl-3-naphthalen-1-yl-3-thiophen-2-ylpropan-1-amine
CID 69260983
ethane;N-methyl-3-phenylpentan-1-amine
CID 165125181

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-4-ylsulfanyl)-N-methyl-3-phenylpropan-1-amine?
The IUPAC name of 3-(1-benzothiophen-4-ylsulfanyl)-N-methyl-3-phenylpropan-1-amine (CID 23568936) is 3-(1-benzothiophen-4-ylsulfanyl)-N-methyl-3-phenylpropan-1-amine.
What is the SMILES notation for 3-(1-benzothiophen-4-ylsulfanyl)-N-methyl-3-phenylpropan-1-amine?
The canonical SMILES for 3-(1-benzothiophen-4-ylsulfanyl)-N-methyl-3-phenylpropan-1-amine is CNCCC(Sc1cccc2sccc12)c1ccccc1.
What is the InChIKey of 3-(1-benzothiophen-4-ylsulfanyl)-N-methyl-3-phenylpropan-1-amine?
The InChIKey is GDWQIQUEZCHDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NS2/c1-19-12-10-16(14-6-3-2-4-7-14)21-18-9-5-8-17-15(18)11-13-20-17/h2-9,11,13,16,19H,10,12H2,1H3.
What are the key properties of 3-(1-benzothiophen-4-ylsulfanyl)-N-methyl-3-phenylpropan-1-amine?
3-(1-benzothiophen-4-ylsulfanyl)-N-methyl-3-phenylpropan-1-amine has a molecular weight of 313.49 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-4-ylsulfanyl)-N-methyl-3-phenylpropan-1-amine is sourced from PubChem (CID 23568936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).