5-fluoro-2-(4-hydroxy-N-methylanilino)benzenecarbothioamide

C14H13FN2OS — CID 107735399

IUPAC5-fluoro-2-(4-hydroxy-N-methylanilino)benzenecarbothioamide
SMILESCN(c1ccc(O)cc1)c1ccc(F)cc1C(N)=S
InChIInChI=1S/C14H13FN2OS/c1-17(10-3-5-11(18)6-4-10)13-7-2-9(15)8-12(13)14(16)19/h2-8,18H,1H3,(H2,16,19)
InChIKeyQNEFCZXCMALOOI-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.93
Rot. Bonds3

About 5-fluoro-2-(4-hydroxy-N-methylanilino)benzenecarbothioamide

5-fluoro-2-(4-hydroxy-N-methylanilino)benzenecarbothioamide (PubChem CID 107735399) has the molecular formula C14H13FN2OS and a molecular weight of 276.34 g/mol. Its IUPAC name is 5-fluoro-2-(4-hydroxy-N-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-(4-hydroxy-N-methylanilino)benzenecarbothioamide
PubChem CID107735399
Molecular FormulaC14H13FN2OS
Molecular Weight276.34 g/mol
Exact Mass276.07
IUPAC Name5-fluoro-2-(4-hydroxy-N-methylanilino)benzenecarbothioamide
SMILESCN(c1ccc(O)cc1)c1ccc(F)cc1C(N)=S
InChIInChI=1S/C14H13FN2OS/c1-17(10-3-5-11(18)6-4-10)13-7-2-9(15)8-12(13)14(16)19/h2-8,18H,1H3,(H2,16,19)
InChIKeyQNEFCZXCMALOOI-UHFFFAOYSA-N
XLogP2.93
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-carbamothioyl-4-fluoro-N-methylanilino)acetamide
CID 63672665
2-(N,4-dimethylanilino)-5-fluorobenzenecarboximidamide
CID 55234516
2-[(4-ethylcyclohexyl)-methylamino]-5-fluorobenzenecarbothioamide
CID 63673867
methyl 3-(2-carbamothioyl-4-fluoro-N-methylanilino)propanoate
CID 63672514
2-[1-cyclopropylethyl(methyl)amino]-5-fluorobenzenecarbothioamide
CID 55232697
2-[bis(2-ethoxyethyl)amino]-5-fluorobenzenecarbothioamide
CID 82960423
5-fluoro-2-[(2-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 63673025
2-bromo-3-fluoro-4-(3-fluoro-N-methylanilino)benzenecarbothioamide
CID 107535021
2-[1-(2-chlorophenyl)ethyl-methylamino]-5-fluorobenzenecarbothioamide
CID 63673566
2,4-difluorobenzenecarbothioamide
CID 2781868
2-(4-fluoro-N-methylanilino)-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929880
2,3-difluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide
CID 107934870

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(4-hydroxy-N-methylanilino)benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-(4-hydroxy-N-methylanilino)benzenecarbothioamide (CID 107735399) is 5-fluoro-2-(4-hydroxy-N-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-(4-hydroxy-N-methylanilino)benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-(4-hydroxy-N-methylanilino)benzenecarbothioamide is CN(c1ccc(O)cc1)c1ccc(F)cc1C(N)=S.
What is the InChIKey of 5-fluoro-2-(4-hydroxy-N-methylanilino)benzenecarbothioamide?
The InChIKey is QNEFCZXCMALOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2OS/c1-17(10-3-5-11(18)6-4-10)13-7-2-9(15)8-12(13)14(16)19/h2-8,18H,1H3,(H2,16,19).
What are the key properties of 5-fluoro-2-(4-hydroxy-N-methylanilino)benzenecarbothioamide?
5-fluoro-2-(4-hydroxy-N-methylanilino)benzenecarbothioamide has a molecular weight of 276.34 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(4-hydroxy-N-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 107735399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).