1-(4-methoxyphenyl)-2-(thian-4-yl)ethanamine

C14H21NOS — CID 105095213

IUPAC1-(4-methoxyphenyl)-2-(thian-4-yl)ethanamine
SMILESCOc1ccc(C(N)CC2CCSCC2)cc1
InChIInChI=1S/C14H21NOS/c1-16-13-4-2-12(3-5-13)14(15)10-11-6-8-17-9-7-11/h2-5,11,14H,6-10,15H2,1H3
InChIKeyNZRDQLHUGIBFLH-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.23
Rot. Bonds4

About 1-(4-methoxyphenyl)-2-(thian-4-yl)ethanamine

1-(4-methoxyphenyl)-2-(thian-4-yl)ethanamine (PubChem CID 105095213) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-(thian-4-yl)ethanamine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-(thian-4-yl)ethanamine
PubChem CID105095213
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name1-(4-methoxyphenyl)-2-(thian-4-yl)ethanamine
SMILESCOc1ccc(C(N)CC2CCSCC2)cc1
InChIInChI=1S/C14H21NOS/c1-16-13-4-2-12(3-5-13)14(15)10-11-6-8-17-9-7-11/h2-5,11,14H,6-10,15H2,1H3
InChIKeyNZRDQLHUGIBFLH-UHFFFAOYSA-N
XLogP3.23
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-2-cyclopropyl-1-(4-methoxyphenyl)ethanamine;hydrochloride
CID 171200883
1-(4-tert-butylphenyl)-2-(thian-4-yl)ethanamine
CID 105140456
2-cyclohexyl-1-(6-methoxynaphthalen-2-yl)ethanamine
CID 63504313
1-(3,5-dimethylphenyl)-2-(thian-4-yl)ethanamine
CID 105096944
(1S)-2-cyclopropyl-1-(4-propan-2-yloxyphenyl)ethanamine;hydrochloride
CID 171230371
1-(4-methoxyphenyl)-2-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)ethanamine
CID 101011841
1-(3-methoxy-2-pyridinyl)-2-(thian-4-yl)ethanamine
CID 114054414
N-[(1R)-1-(4-methoxyphenyl)ethyl]thian-4-amine
CID 81370902
2-cyclopropyl-1-(3-methoxyphenyl)ethanamine
CID 55295548
2-(cyclopentylmethoxy)-1-(4-methoxyphenyl)ethanamine
CID 66323024
2-cyclopropyl-1-(4-methylphenyl)ethanamine
CID 22649613
1-quinolin-7-yl-2-(thian-4-yl)ethanamine
CID 105172620

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-(thian-4-yl)ethanamine?
The IUPAC name of 1-(4-methoxyphenyl)-2-(thian-4-yl)ethanamine (CID 105095213) is 1-(4-methoxyphenyl)-2-(thian-4-yl)ethanamine.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-(thian-4-yl)ethanamine?
The canonical SMILES for 1-(4-methoxyphenyl)-2-(thian-4-yl)ethanamine is COc1ccc(C(N)CC2CCSCC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-(thian-4-yl)ethanamine?
The InChIKey is NZRDQLHUGIBFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-16-13-4-2-12(3-5-13)14(15)10-11-6-8-17-9-7-11/h2-5,11,14H,6-10,15H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-2-(thian-4-yl)ethanamine?
1-(4-methoxyphenyl)-2-(thian-4-yl)ethanamine has a molecular weight of 251.39 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-(thian-4-yl)ethanamine is sourced from PubChem (CID 105095213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).