N-[1-(3-methoxyphenyl)ethyl]-5,5-dimethylthian-3-amine

C16H25NOS — CID 79958144

IUPACN-[1-(3-methoxyphenyl)ethyl]-5,5-dimethylthian-3-amine
SMILESCOc1cccc(C(C)NC2CSCC(C)(C)C2)c1
InChIInChI=1S/C16H25NOS/c1-12(13-6-5-7-15(8-13)18-4)17-14-9-16(2,3)11-19-10-14/h5-8,12,14,17H,9-11H2,1-4H3
InChIKeyASLIKOPBKGRNDX-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.88
Rot. Bonds4

About N-[1-(3-methoxyphenyl)ethyl]-5,5-dimethylthian-3-amine

N-[1-(3-methoxyphenyl)ethyl]-5,5-dimethylthian-3-amine (PubChem CID 79958144) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is N-[1-(3-methoxyphenyl)ethyl]-5,5-dimethylthian-3-amine.

Molecular Properties

Compound NameN-[1-(3-methoxyphenyl)ethyl]-5,5-dimethylthian-3-amine
PubChem CID79958144
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC NameN-[1-(3-methoxyphenyl)ethyl]-5,5-dimethylthian-3-amine
SMILESCOc1cccc(C(C)NC2CSCC(C)(C)C2)c1
InChIInChI=1S/C16H25NOS/c1-12(13-6-5-7-15(8-13)18-4)17-14-9-16(2,3)11-19-10-14/h5-8,12,14,17H,9-11H2,1-4H3
InChIKeyASLIKOPBKGRNDX-UHFFFAOYSA-N
XLogP3.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-methoxyphenyl)ethyl]thian-4-amine
CID 54863730
N-[(1S)-1-(4-bromophenyl)ethyl]-5,5-dimethylthian-3-amine
CID 81355183
N-[(1R)-1-(3-methoxyphenyl)ethyl]oxetan-3-amine
CID 81375713
N-[1-(2,6-difluorophenyl)ethyl]-5,5-dimethylthian-3-amine
CID 79958305
N-[(1R)-1-(3-methoxyphenyl)ethyl]oxan-4-amine
CID 81376724
N-[1-(2-methoxy-5-methylphenyl)ethyl]-5,5-dimethylthian-3-amine
CID 79955712
4-ethyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]cyclohexan-1-amine
CID 81376641
N-[1-(3-methoxyphenyl)ethyl]-3-phenylcyclobutan-1-amine
CID 60945450
N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-propylcyclohexan-1-amine
CID 81375811
N-[1-(3-methoxyphenyl)ethyl]oxan-3-amine
CID 55188770
5,5-dimethyl-N-(1-phenylpropyl)thian-3-amine
CID 79958398
N-[(1S)-1-(3-methoxyphenyl)ethyl]azepan-4-amine
CID 103982575

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methoxyphenyl)ethyl]-5,5-dimethylthian-3-amine?
The IUPAC name of N-[1-(3-methoxyphenyl)ethyl]-5,5-dimethylthian-3-amine (CID 79958144) is N-[1-(3-methoxyphenyl)ethyl]-5,5-dimethylthian-3-amine.
What is the SMILES notation for N-[1-(3-methoxyphenyl)ethyl]-5,5-dimethylthian-3-amine?
The canonical SMILES for N-[1-(3-methoxyphenyl)ethyl]-5,5-dimethylthian-3-amine is COc1cccc(C(C)NC2CSCC(C)(C)C2)c1.
What is the InChIKey of N-[1-(3-methoxyphenyl)ethyl]-5,5-dimethylthian-3-amine?
The InChIKey is ASLIKOPBKGRNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-12(13-6-5-7-15(8-13)18-4)17-14-9-16(2,3)11-19-10-14/h5-8,12,14,17H,9-11H2,1-4H3.
What are the key properties of N-[1-(3-methoxyphenyl)ethyl]-5,5-dimethylthian-3-amine?
N-[1-(3-methoxyphenyl)ethyl]-5,5-dimethylthian-3-amine has a molecular weight of 279.45 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methoxyphenyl)ethyl]-5,5-dimethylthian-3-amine is sourced from PubChem (CID 79958144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).