[1-[4-fluoro-2-(2-methylsulfanylanilino)anilino]-1-oxopropan-2-yl]carbamic acid

C17H18FN3O3S — CID 67431852

IUPAC[1-[4-fluoro-2-(2-methylsulfanylanilino)anilino]-1-oxopropan-2-yl]carbamic acid
SMILESCSc1ccccc1Nc1cc(F)ccc1NC(=O)C(C)NC(=O)O
InChIInChI=1S/C17H18FN3O3S/c1-10(19-17(23)24)16(22)21-12-8-7-11(18)9-14(12)20-13-5-3-4-6-15(13)25-2/h3-10,19-20H,1-2H3,(H,21,22)(H,23,24)
InChIKeyXBHVRKAFDUZZLQ-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.89
Rot. Bonds6

About [1-[4-fluoro-2-(2-methylsulfanylanilino)anilino]-1-oxopropan-2-yl]carbamic acid

[1-[4-fluoro-2-(2-methylsulfanylanilino)anilino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 67431852) has the molecular formula C17H18FN3O3S and a molecular weight of 363.41 g/mol. Its IUPAC name is [1-[4-fluoro-2-(2-methylsulfanylanilino)anilino]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4-fluoro-2-(2-methylsulfanylanilino)anilino]-1-oxopropan-2-yl]carbamic acid
PubChem CID67431852
Molecular FormulaC17H18FN3O3S
Molecular Weight363.41 g/mol
Exact Mass363.11
IUPAC Name[1-[4-fluoro-2-(2-methylsulfanylanilino)anilino]-1-oxopropan-2-yl]carbamic acid
SMILESCSc1ccccc1Nc1cc(F)ccc1NC(=O)C(C)NC(=O)O
InChIInChI=1S/C17H18FN3O3S/c1-10(19-17(23)24)16(22)21-12-8-7-11(18)9-14(12)20-13-5-3-4-6-15(13)25-2/h3-10,19-20H,1-2H3,(H,21,22)(H,23,24)
InChIKeyXBHVRKAFDUZZLQ-UHFFFAOYSA-N
XLogP3.89
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-[4-fluoro-2-(pyrimidin-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid
CID 141346028
tert-butyl N-[1-(2-anilino-4-fluoroanilino)-1-oxopropan-2-yl]carbamate
CID 77456384
N-[1-(2,4-difluoroanilino)-1-oxopropan-2-yl]benzamide
CID 18160924
N-(2,4-difluorophenyl)-2-(phenylcarbamoylamino)propanamide
CID 51158539
N-[(2R)-1-(4-fluoro-2-methylanilino)-1-oxopropan-2-yl]-2-methylbenzamide
CID 51605145
N'-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-N-(2-propan-2-ylphenyl)butanediamide
CID 47000535
[1-(2-amino-3-fluoroanilino)-1-oxopropan-2-yl]carbamic acid
CID 155164610
4-fluoro-1-N-(2-methylsulfanylphenyl)benzene-1,2-diamine
CID 107643386
2-fluoro-N-[(2S)-1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]benzamide
CID 51604994
(2S)-2-(benzenesulfonamido)-N-(2-methylsulfanylphenyl)propanamide
CID 1254732
N-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 42939047
5-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 58459238

Frequently Asked Questions

What is the IUPAC name of [1-[4-fluoro-2-(2-methylsulfanylanilino)anilino]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [1-[4-fluoro-2-(2-methylsulfanylanilino)anilino]-1-oxopropan-2-yl]carbamic acid (CID 67431852) is [1-[4-fluoro-2-(2-methylsulfanylanilino)anilino]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[4-fluoro-2-(2-methylsulfanylanilino)anilino]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [1-[4-fluoro-2-(2-methylsulfanylanilino)anilino]-1-oxopropan-2-yl]carbamic acid is CSc1ccccc1Nc1cc(F)ccc1NC(=O)C(C)NC(=O)O.
What is the InChIKey of [1-[4-fluoro-2-(2-methylsulfanylanilino)anilino]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is XBHVRKAFDUZZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3S/c1-10(19-17(23)24)16(22)21-12-8-7-11(18)9-14(12)20-13-5-3-4-6-15(13)25-2/h3-10,19-20H,1-2H3,(H,21,22)(H,23,24).
What are the key properties of [1-[4-fluoro-2-(2-methylsulfanylanilino)anilino]-1-oxopropan-2-yl]carbamic acid?
[1-[4-fluoro-2-(2-methylsulfanylanilino)anilino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 363.41 g/mol, XLogP of 3.89, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-fluoro-2-(2-methylsulfanylanilino)anilino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 67431852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).