N-[4-(2-methoxyethoxy)phenyl]-4,4-dimethylthian-3-amine

C16H25NO2S — CID 79949028

IUPACN-[4-(2-methoxyethoxy)phenyl]-4,4-dimethylthian-3-amine
SMILESCOCCOc1ccc(NC2CSCCC2(C)C)cc1
InChIInChI=1S/C16H25NO2S/c1-16(2)8-11-20-12-15(16)17-13-4-6-14(7-5-13)19-10-9-18-3/h4-7,15,17H,8-12H2,1-3H3
InChIKeyTWSHIZFBLPZJKW-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.66
Rot. Bonds6

About N-[4-(2-methoxyethoxy)phenyl]-4,4-dimethylthian-3-amine

N-[4-(2-methoxyethoxy)phenyl]-4,4-dimethylthian-3-amine (PubChem CID 79949028) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is N-[4-(2-methoxyethoxy)phenyl]-4,4-dimethylthian-3-amine.

Molecular Properties

Compound NameN-[4-(2-methoxyethoxy)phenyl]-4,4-dimethylthian-3-amine
PubChem CID79949028
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC NameN-[4-(2-methoxyethoxy)phenyl]-4,4-dimethylthian-3-amine
SMILESCOCCOc1ccc(NC2CSCCC2(C)C)cc1
InChIInChI=1S/C16H25NO2S/c1-16(2)8-11-20-12-15(16)17-13-4-6-14(7-5-13)19-10-9-18-3/h4-7,15,17H,8-12H2,1-3H3
InChIKeyTWSHIZFBLPZJKW-UHFFFAOYSA-N
XLogP3.66
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(4,4-dimethylthian-3-yl)amino]benzoate
CID 79951721
N-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylthian-3-amine
CID 79948684
N-(3,3-dimethylcyclopentyl)-4-(2-methoxyethoxy)aniline
CID 80705000
4,4-dimethyl-N-naphthalen-2-ylthian-3-amine
CID 79951922
2-[3-[(4,4-dimethylthian-3-yl)amino]phenoxy]acetamide
CID 79947927
N-[4-(2-methoxyethoxy)phenyl]-5-methylthiolan-3-amine
CID 79942281
1-N-[4-(2-methoxyethoxy)phenyl]cyclobutane-1,3-diamine
CID 80560810
4-[4-(2-methoxyethoxy)anilino]cyclohexan-1-ol
CID 106594080
4,4-dimethyl-N-(2-propoxyphenyl)thian-3-amine
CID 79948163
3-[(4,4-dimethylthian-3-yl)amino]benzamide
CID 79952112
(3R)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-3-methylthiomorpholine-4-carboxamide
CID 129397028
N-(4,4-dimethylthian-3-yl)-6-imidazol-1-ylpyridin-3-amine
CID 79949022

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methoxyethoxy)phenyl]-4,4-dimethylthian-3-amine?
The IUPAC name of N-[4-(2-methoxyethoxy)phenyl]-4,4-dimethylthian-3-amine (CID 79949028) is N-[4-(2-methoxyethoxy)phenyl]-4,4-dimethylthian-3-amine.
What is the SMILES notation for N-[4-(2-methoxyethoxy)phenyl]-4,4-dimethylthian-3-amine?
The canonical SMILES for N-[4-(2-methoxyethoxy)phenyl]-4,4-dimethylthian-3-amine is COCCOc1ccc(NC2CSCCC2(C)C)cc1.
What is the InChIKey of N-[4-(2-methoxyethoxy)phenyl]-4,4-dimethylthian-3-amine?
The InChIKey is TWSHIZFBLPZJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-16(2)8-11-20-12-15(16)17-13-4-6-14(7-5-13)19-10-9-18-3/h4-7,15,17H,8-12H2,1-3H3.
What are the key properties of N-[4-(2-methoxyethoxy)phenyl]-4,4-dimethylthian-3-amine?
N-[4-(2-methoxyethoxy)phenyl]-4,4-dimethylthian-3-amine has a molecular weight of 295.45 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methoxyethoxy)phenyl]-4,4-dimethylthian-3-amine is sourced from PubChem (CID 79949028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).