N-[2-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine

C16H25NOS — CID 106259675

IUPACN-[2-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine
SMILESCOc1ccccc1CCNC1CSCCC1(C)C
InChIInChI=1S/C16H25NOS/c1-16(2)9-11-19-12-15(16)17-10-8-13-6-4-5-7-14(13)18-3/h4-7,15,17H,8-12H2,1-3H3
InChIKeyXIAGWGRVZDHGKB-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.36
Rot. Bonds5

About N-[2-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine

N-[2-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine (PubChem CID 106259675) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is N-[2-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine.

Molecular Properties

Compound NameN-[2-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine
PubChem CID106259675
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC NameN-[2-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine
SMILESCOc1ccccc1CCNC1CSCCC1(C)C
InChIInChI=1S/C16H25NOS/c1-16(2)9-11-19-12-15(16)17-10-8-13-6-4-5-7-14(13)18-3/h4-7,15,17H,8-12H2,1-3H3
InChIKeyXIAGWGRVZDHGKB-UHFFFAOYSA-N
XLogP3.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2-methoxyphenyl)ethyl]thian-3-amine
CID 103885574
N-[(1R)-1-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine
CID 81396655
N-(4,4-dimethylthian-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine
CID 79951098
N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 103775877
4,4-dimethyl-N-(2-propoxyphenyl)thian-3-amine
CID 79948163
4,4-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thian-3-amine
CID 79948119
N-[2-(2-methoxyphenyl)ethyl]-1-propan-2-ylpyrrolidin-3-amine
CID 103748166
N-but-3-ynyl-4,4-dimethylthian-3-amine
CID 79948373
2-cyclopropyl-N-[2-(2-methoxyphenyl)ethyl]ethanamine
CID 106261295
N-[2-(2-methoxyphenyl)ethyl]-1-methylpiperidin-4-amine
CID 113218952
N-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylthian-3-amine
CID 79948684
N-[(2,4-difluorophenyl)methyl]-4,4-dimethylthian-3-amine
CID 79949049

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine?
The IUPAC name of N-[2-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine (CID 106259675) is N-[2-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine.
What is the SMILES notation for N-[2-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine?
The canonical SMILES for N-[2-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine is COc1ccccc1CCNC1CSCCC1(C)C.
What is the InChIKey of N-[2-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine?
The InChIKey is XIAGWGRVZDHGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-16(2)9-11-19-12-15(16)17-10-8-13-6-4-5-7-14(13)18-3/h4-7,15,17H,8-12H2,1-3H3.
What are the key properties of N-[2-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine?
N-[2-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine has a molecular weight of 279.45 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine is sourced from PubChem (CID 106259675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).