3-(4-fluoro-2-methylanilino)sulfanyl-4-methoxyaniline

C14H15FN2OS — CID 156859653

IUPAC3-(4-fluoro-2-methylanilino)sulfanyl-4-methoxyaniline
SMILESCOc1ccc(N)cc1SNc1ccc(F)cc1C
InChIInChI=1S/C14H15FN2OS/c1-9-7-10(15)3-5-12(9)17-19-14-8-11(16)4-6-13(14)18-2/h3-8,17H,16H2,1-2H3
InChIKeyHUNQENCHBWRKDJ-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.84
Rot. Bonds4

About 3-(4-fluoro-2-methylanilino)sulfanyl-4-methoxyaniline

3-(4-fluoro-2-methylanilino)sulfanyl-4-methoxyaniline (PubChem CID 156859653) has the molecular formula C14H15FN2OS and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylanilino)sulfanyl-4-methoxyaniline.

Molecular Properties

Compound Name3-(4-fluoro-2-methylanilino)sulfanyl-4-methoxyaniline
PubChem CID156859653
Molecular FormulaC14H15FN2OS
Molecular Weight278.35 g/mol
Exact Mass278.09
IUPAC Name3-(4-fluoro-2-methylanilino)sulfanyl-4-methoxyaniline
SMILESCOc1ccc(N)cc1SNc1ccc(F)cc1C
InChIInChI=1S/C14H15FN2OS/c1-9-7-10(15)3-5-12(9)17-19-14-8-11(16)4-6-13(14)18-2/h3-8,17H,16H2,1-2H3
InChIKeyHUNQENCHBWRKDJ-UHFFFAOYSA-N
XLogP3.84
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-(4-fluoro-2-methylphenyl)-2-methylbenzene-1,4-diamine
CID 43165593
methyl 5-amino-2-(4-fluoro-2-methylanilino)benzoate
CID 61306561
4-(5-fluoro-2-methoxyphenyl)-3-methylaniline
CID 54912636
4-[amino-(5-fluoro-2-methoxyphenyl)methyl]aniline
CID 116936753
4-fluoro-1-N-(4-fluoro-2-methylphenyl)-5-methoxybenzene-1,2-diamine
CID 63599579
3-[(5-fluoro-2-methylphenyl)methoxy]-4-methoxyaniline
CID 105369714
ethane;4-fluoro-1-methoxy-2-methylbenzene
CID 143329013
3-(difluoromethylsulfanyl)-4-methoxyaniline
CID 131213749
N-(4-fluoro-2-methylphenyl)-3-methoxynaphthalene-2-carboxamide
CID 7924533
2-(4-fluoro-2-methylphenoxy)-4,5-dimethoxyaniline
CID 83008312
4-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylaniline
CID 43195979
5-(4-fluoro-2-methylphenyl)-2-methoxyaniline
CID 54971518

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methylanilino)sulfanyl-4-methoxyaniline?
The IUPAC name of 3-(4-fluoro-2-methylanilino)sulfanyl-4-methoxyaniline (CID 156859653) is 3-(4-fluoro-2-methylanilino)sulfanyl-4-methoxyaniline.
What is the SMILES notation for 3-(4-fluoro-2-methylanilino)sulfanyl-4-methoxyaniline?
The canonical SMILES for 3-(4-fluoro-2-methylanilino)sulfanyl-4-methoxyaniline is COc1ccc(N)cc1SNc1ccc(F)cc1C.
What is the InChIKey of 3-(4-fluoro-2-methylanilino)sulfanyl-4-methoxyaniline?
The InChIKey is HUNQENCHBWRKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2OS/c1-9-7-10(15)3-5-12(9)17-19-14-8-11(16)4-6-13(14)18-2/h3-8,17H,16H2,1-2H3.
What are the key properties of 3-(4-fluoro-2-methylanilino)sulfanyl-4-methoxyaniline?
3-(4-fluoro-2-methylanilino)sulfanyl-4-methoxyaniline has a molecular weight of 278.35 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methylanilino)sulfanyl-4-methoxyaniline is sourced from PubChem (CID 156859653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).