1-(3,5-dimethylphenyl)-2-(thian-4-yl)ethanamine

C15H23NS — CID 105096944

IUPAC1-(3,5-dimethylphenyl)-2-(thian-4-yl)ethanamine
SMILESCc1cc(C)cc(C(N)CC2CCSCC2)c1
InChIInChI=1S/C15H23NS/c1-11-7-12(2)9-14(8-11)15(16)10-13-3-5-17-6-4-13/h7-9,13,15H,3-6,10,16H2,1-2H3
InChIKeyVKLLRSBTOFFZIP-UHFFFAOYSA-N
MW249.42 g/mol
LogP3.84
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-2-(thian-4-yl)ethanamine

1-(3,5-dimethylphenyl)-2-(thian-4-yl)ethanamine (PubChem CID 105096944) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-(thian-4-yl)ethanamine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-(thian-4-yl)ethanamine
PubChem CID105096944
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC Name1-(3,5-dimethylphenyl)-2-(thian-4-yl)ethanamine
SMILESCc1cc(C)cc(C(N)CC2CCSCC2)c1
InChIInChI=1S/C15H23NS/c1-11-7-12(2)9-14(8-11)15(16)10-13-3-5-17-6-4-13/h7-9,13,15H,3-6,10,16H2,1-2H3
InChIKeyVKLLRSBTOFFZIP-UHFFFAOYSA-N
XLogP3.84
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-tert-butylphenyl)-2-(thian-4-yl)ethanamine
CID 105140456
1-(4-methoxyphenyl)-2-(thian-4-yl)ethanamine
CID 105095213
2-cyclopropyl-1-(4-methylphenyl)ethanamine
CID 22649613
1-(2,4-difluorophenyl)-2-(thian-4-yl)ethanamine
CID 105143676
2-cyclopropyl-1-(5-methylthiophen-3-yl)ethanamine
CID 55294440
(3,5-dimethylphenyl)-(4-ethylcyclohexyl)methanamine
CID 65395177
[1-(thian-4-yl)-3-(2,4,6-trimethylphenyl)propan-2-yl]hydrazine
CID 105292785
2-cyclopentyl-1-(4-fluoro-3,5-dimethylphenyl)ethanamine
CID 65299332
1-quinolin-7-yl-2-(thian-4-yl)ethanamine
CID 105172620
1-(5-chloro-1-benzofuran-2-yl)-2-(thian-4-yl)ethanamine
CID 105185669
2-cyclopropyl-1-(3,5-difluorophenyl)ethanamine
CID 55272126
1-(1H-pyrrol-2-yl)-2-(thian-4-yl)ethanamine
CID 130528115

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-(thian-4-yl)ethanamine?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-(thian-4-yl)ethanamine (CID 105096944) is 1-(3,5-dimethylphenyl)-2-(thian-4-yl)ethanamine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-(thian-4-yl)ethanamine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-(thian-4-yl)ethanamine is Cc1cc(C)cc(C(N)CC2CCSCC2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-(thian-4-yl)ethanamine?
The InChIKey is VKLLRSBTOFFZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS/c1-11-7-12(2)9-14(8-11)15(16)10-13-3-5-17-6-4-13/h7-9,13,15H,3-6,10,16H2,1-2H3.
What are the key properties of 1-(3,5-dimethylphenyl)-2-(thian-4-yl)ethanamine?
1-(3,5-dimethylphenyl)-2-(thian-4-yl)ethanamine has a molecular weight of 249.42 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-(thian-4-yl)ethanamine is sourced from PubChem (CID 105096944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).