N-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylthian-3-amine

C16H25NO2S — CID 79948684

IUPACN-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylthian-3-amine
SMILESCCOc1cc(NC2CSCCC2(C)C)ccc1OC
InChIInChI=1S/C16H25NO2S/c1-5-19-14-10-12(6-7-13(14)18-4)17-15-11-20-9-8-16(15,2)3/h6-7,10,15,17H,5,8-9,11H2,1-4H3
InChIKeyAZUPGVCGJKISON-UHFFFAOYSA-N
MW295.45 g/mol
LogP4.04
Rot. Bonds5

About N-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylthian-3-amine

N-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylthian-3-amine (PubChem CID 79948684) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is N-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylthian-3-amine.

Molecular Properties

Compound NameN-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylthian-3-amine
PubChem CID79948684
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC NameN-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylthian-3-amine
SMILESCCOc1cc(NC2CSCCC2(C)C)ccc1OC
InChIInChI=1S/C16H25NO2S/c1-5-19-14-10-12(6-7-13(14)18-4)17-15-11-20-9-8-16(15,2)3/h6-7,10,15,17H,5,8-9,11H2,1-4H3
InChIKeyAZUPGVCGJKISON-UHFFFAOYSA-N
XLogP4.04
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-3-ethoxy-4-methoxyaniline
CID 43729865
N-(3-ethoxy-4-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658448
N-[4-(2-methoxyethoxy)phenyl]-4,4-dimethylthian-3-amine
CID 79949028
N-(3-ethoxy-4-methoxyphenyl)-5-methylthiolan-3-amine
CID 79941817
3-ethoxy-4-methoxy-N-(3-methylcyclobutyl)aniline
CID 104860047
4-(3-ethoxy-4-methoxyanilino)cyclohexan-1-ol
CID 106594039
3-chloro-N-(2,2-dimethylcyclopentyl)-4-ethoxyaniline
CID 79860269
N-[1-(2-methoxy-5-methylphenyl)ethyl]-4,4-dimethylthian-3-amine
CID 79948000
4-[(4,4-dimethylthian-3-yl)amino]-3-methoxybenzonitrile
CID 104847986
N-[(4-methoxyphenyl)methyl]-4,4-dimethylthian-3-amine
CID 79952105
N-[(1R)-1-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine
CID 81396655
3-[(4,4-dimethylthian-3-yl)amino]benzamide
CID 79952112

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylthian-3-amine?
The IUPAC name of N-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylthian-3-amine (CID 79948684) is N-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylthian-3-amine.
What is the SMILES notation for N-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylthian-3-amine?
The canonical SMILES for N-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylthian-3-amine is CCOc1cc(NC2CSCCC2(C)C)ccc1OC.
What is the InChIKey of N-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylthian-3-amine?
The InChIKey is AZUPGVCGJKISON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-5-19-14-10-12(6-7-13(14)18-4)17-15-11-20-9-8-16(15,2)3/h6-7,10,15,17H,5,8-9,11H2,1-4H3.
What are the key properties of N-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylthian-3-amine?
N-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylthian-3-amine has a molecular weight of 295.45 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylthian-3-amine is sourced from PubChem (CID 79948684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).