N-[(2,3-dimethylphenyl)-(thian-2-yl)methyl]ethanamine

C16H25NS — CID 80626492

IUPACN-[(2,3-dimethylphenyl)-(thian-2-yl)methyl]ethanamine
SMILESCCNC(c1cccc(C)c1C)C1CCCCS1
InChIInChI=1S/C16H25NS/c1-4-17-16(15-10-5-6-11-18-15)14-9-7-8-12(2)13(14)3/h7-9,15-17H,4-6,10-11H2,1-3H3
InChIKeyMEPSQFAQTQJJPS-UHFFFAOYSA-N
MW263.45 g/mol
LogP4.24
Rot. Bonds4

About N-[(2,3-dimethylphenyl)-(thian-2-yl)methyl]ethanamine

N-[(2,3-dimethylphenyl)-(thian-2-yl)methyl]ethanamine (PubChem CID 80626492) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is N-[(2,3-dimethylphenyl)-(thian-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2,3-dimethylphenyl)-(thian-2-yl)methyl]ethanamine
PubChem CID80626492
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC NameN-[(2,3-dimethylphenyl)-(thian-2-yl)methyl]ethanamine
SMILESCCNC(c1cccc(C)c1C)C1CCCCS1
InChIInChI=1S/C16H25NS/c1-4-17-16(15-10-5-6-11-18-15)14-9-7-8-12(2)13(14)3/h7-9,15-17H,4-6,10-11H2,1-3H3
InChIKeyMEPSQFAQTQJJPS-UHFFFAOYSA-N
XLogP4.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-methylphenyl)-(thiolan-2-yl)methyl]ethanamine
CID 80622267
N-[cyclobutyl-(2,3-dimethylphenyl)methyl]ethanamine
CID 64986462
N-[(4-methyl-3-pyridinyl)-(thiolan-2-yl)methyl]ethanamine
CID 80627741
N-[2,3-dihydro-1-benzofuran-7-yl(thian-2-yl)methyl]ethanamine
CID 114745936
N-[(2-chlorophenyl)-(thiolan-2-yl)methyl]ethanamine
CID 80627512
N-[(2,4-dimethylphenyl)-(thiolan-2-yl)methyl]ethanamine
CID 80622039
N-[(2-ethoxyphenyl)-(thiolan-2-yl)methyl]ethanamine
CID 80621805
N-[(2,5-difluorophenyl)-(thian-2-yl)methyl]ethanamine
CID 80626288
N-ethyl-2-(2-methylphenyl)-1-(thian-2-yl)ethanamine
CID 80627155
N-[(3-fluoro-4-pyridinyl)-(thian-2-yl)methyl]ethanamine
CID 113447287
N-[(5-chloro-2-methoxyphenyl)-(thian-2-yl)methyl]ethanamine
CID 80626589
N-[(2,3-difluorophenyl)-(thian-2-yl)methyl]propan-1-amine
CID 80626413

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethylphenyl)-(thian-2-yl)methyl]ethanamine?
The IUPAC name of N-[(2,3-dimethylphenyl)-(thian-2-yl)methyl]ethanamine (CID 80626492) is N-[(2,3-dimethylphenyl)-(thian-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2,3-dimethylphenyl)-(thian-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(2,3-dimethylphenyl)-(thian-2-yl)methyl]ethanamine is CCNC(c1cccc(C)c1C)C1CCCCS1.
What is the InChIKey of N-[(2,3-dimethylphenyl)-(thian-2-yl)methyl]ethanamine?
The InChIKey is MEPSQFAQTQJJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS/c1-4-17-16(15-10-5-6-11-18-15)14-9-7-8-12(2)13(14)3/h7-9,15-17H,4-6,10-11H2,1-3H3.
What are the key properties of N-[(2,3-dimethylphenyl)-(thian-2-yl)methyl]ethanamine?
N-[(2,3-dimethylphenyl)-(thian-2-yl)methyl]ethanamine has a molecular weight of 263.45 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethylphenyl)-(thian-2-yl)methyl]ethanamine is sourced from PubChem (CID 80626492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).