4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline

C17H21NOS — CID 79519175

IUPAC4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline
SMILESCOc1ccc(N)c(SCc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C17H21NOS/c1-12(2)14-6-4-13(5-7-14)11-20-17-10-15(19-3)8-9-16(17)18/h4-10,12H,11,18H2,1-3H3
InChIKeyNFOFYIHPEIYMTH-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.69
Rot. Bonds5

About 4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline

4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline (PubChem CID 79519175) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is 4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline
PubChem CID79519175
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline
SMILESCOc1ccc(N)c(SCc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C17H21NOS/c1-12(2)14-6-4-13(5-7-14)11-20-17-10-15(19-3)8-9-16(17)18/h4-10,12H,11,18H2,1-3H3
InChIKeyNFOFYIHPEIYMTH-UHFFFAOYSA-N
XLogP4.69
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-4-methoxyaniline
CID 79519098
4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]aniline
CID 79148342
5-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]aniline
CID 43304406
2-(2-fluoroethylsulfanyl)-4-methoxyaniline
CID 80693918
4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
CID 81201044
5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline
CID 43304284
1-bromo-4-methoxy-2-[(4-methoxyphenyl)methylsulfanyl]benzene
CID 130378500
4-chloro-2-[(4-ethoxyphenyl)methylsulfanyl]aniline
CID 79528049
2-[(2,5-dimethylphenyl)methylsulfanyl]-4-methoxyaniline
CID 79518676
2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-methoxyaniline
CID 79763990
4-methoxy-2-(1-phenylethylsulfanyl)aniline
CID 79518054
3-[(2-amino-5-methoxyphenyl)sulfanylmethyl]benzohydrazide
CID 79515162

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline?
The IUPAC name of 4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline (CID 79519175) is 4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline?
The canonical SMILES for 4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline is COc1ccc(N)c(SCc2ccc(C(C)C)cc2)c1.
What is the InChIKey of 4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline?
The InChIKey is NFOFYIHPEIYMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-12(2)14-6-4-13(5-7-14)11-20-17-10-15(19-3)8-9-16(17)18/h4-10,12H,11,18H2,1-3H3.
What are the key properties of 4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline?
4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline has a molecular weight of 287.43 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 79519175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).