1-(4-methylphenyl)-N-(thian-4-ylmethyl)ethanamine

C15H23NS — CID 115720001

IUPAC1-(4-methylphenyl)-N-(thian-4-ylmethyl)ethanamine
SMILESCc1ccc(C(C)NCC2CCSCC2)cc1
InChIInChI=1S/C15H23NS/c1-12-3-5-15(6-4-12)13(2)16-11-14-7-9-17-10-8-14/h3-6,13-14,16H,7-11H2,1-2H3
InChIKeyVJSHCTUUWLMTSE-UHFFFAOYSA-N
MW249.42 g/mol
LogP3.79
Rot. Bonds4

About 1-(4-methylphenyl)-N-(thian-4-ylmethyl)ethanamine

1-(4-methylphenyl)-N-(thian-4-ylmethyl)ethanamine (PubChem CID 115720001) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-(thian-4-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-(thian-4-ylmethyl)ethanamine
PubChem CID115720001
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC Name1-(4-methylphenyl)-N-(thian-4-ylmethyl)ethanamine
SMILESCc1ccc(C(C)NCC2CCSCC2)cc1
InChIInChI=1S/C15H23NS/c1-12-3-5-15(6-4-12)13(2)16-11-14-7-9-17-10-8-14/h3-6,13-14,16H,7-11H2,1-2H3
InChIKeyVJSHCTUUWLMTSE-UHFFFAOYSA-N
XLogP3.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-dimethyl-4-[1-(thian-4-ylmethylamino)ethyl]aniline
CID 115719880
4-methyl-2-[1-(thian-4-ylmethylamino)ethyl]phenol
CID 104582454
(1R)-1-(4-fluorophenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107132261
N-methyl-1-(4-methylphenyl)-2-(thian-4-yl)ethanamine
CID 105092320
1-(3-chlorophenyl)-N-(thian-4-ylmethyl)ethanamine
CID 115625455
(1R)-1-(4-methylphenyl)-N-(piperidin-3-ylmethyl)ethanamine
CID 81349439
1-(3-bromo-4-methoxyphenyl)-N-(thian-4-ylmethyl)ethanamine
CID 115719847
N-(cyclobutylmethyl)-1-(4-propan-2-ylphenyl)ethanamine
CID 43298332
N-(cyclopropylmethyl)-2-[1-(4-methylphenyl)ethylamino]acetamide
CID 54963386
1-(3-methylphenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107295474
1-(2,5-dimethylphenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107131699
N-(cyclohexylmethyl)-1-(4-propan-2-ylphenyl)ethanamine
CID 43215868

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-(thian-4-ylmethyl)ethanamine?
The IUPAC name of 1-(4-methylphenyl)-N-(thian-4-ylmethyl)ethanamine (CID 115720001) is 1-(4-methylphenyl)-N-(thian-4-ylmethyl)ethanamine.
What is the SMILES notation for 1-(4-methylphenyl)-N-(thian-4-ylmethyl)ethanamine?
The canonical SMILES for 1-(4-methylphenyl)-N-(thian-4-ylmethyl)ethanamine is Cc1ccc(C(C)NCC2CCSCC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-N-(thian-4-ylmethyl)ethanamine?
The InChIKey is VJSHCTUUWLMTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS/c1-12-3-5-15(6-4-12)13(2)16-11-14-7-9-17-10-8-14/h3-6,13-14,16H,7-11H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-N-(thian-4-ylmethyl)ethanamine?
1-(4-methylphenyl)-N-(thian-4-ylmethyl)ethanamine has a molecular weight of 249.42 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-(thian-4-ylmethyl)ethanamine is sourced from PubChem (CID 115720001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).