N-[2-(3,4-dimethoxyphenyl)ethyl]thian-3-amine

C15H23NO2S — CID 62871405

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]thian-3-amine
SMILESCOc1ccc(CCNC2CCCSC2)cc1OC
InChIInChI=1S/C15H23NO2S/c1-17-14-6-5-12(10-15(14)18-2)7-8-16-13-4-3-9-19-11-13/h5-6,10,13,16H,3-4,7-9,11H2,1-2H3
InChIKeyFTQWQXPYDSXLAV-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.73
Rot. Bonds6

About N-[2-(3,4-dimethoxyphenyl)ethyl]thian-3-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]thian-3-amine (PubChem CID 62871405) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]thian-3-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]thian-3-amine
PubChem CID62871405
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]thian-3-amine
SMILESCOc1ccc(CCNC2CCCSC2)cc1OC
InChIInChI=1S/C15H23NO2S/c1-17-14-6-5-12(10-15(14)18-2)7-8-16-13-4-3-9-19-11-13/h5-6,10,13,16H,3-4,7-9,11H2,1-2H3
InChIKeyFTQWQXPYDSXLAV-UHFFFAOYSA-N
XLogP2.73
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]thian-3-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]thian-3-amine (CID 62871405) is N-[2-(3,4-dimethoxyphenyl)ethyl]thian-3-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]thian-3-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]thian-3-amine is COc1ccc(CCNC2CCCSC2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]thian-3-amine?
The InChIKey is FTQWQXPYDSXLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-17-14-6-5-12(10-15(14)18-2)7-8-16-13-4-3-9-19-11-13/h5-6,10,13,16H,3-4,7-9,11H2,1-2H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]thian-3-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]thian-3-amine has a molecular weight of 281.42 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]thian-3-amine is sourced from PubChem (CID 62871405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).