2-(3,4-dimethoxyanilino)-6-fluorobenzenecarbothioamide

C15H15FN2O2S — CID 79516459

IUPAC2-(3,4-dimethoxyanilino)-6-fluorobenzenecarbothioamide
SMILESCOc1ccc(Nc2cccc(F)c2C(N)=S)cc1OC
InChIInChI=1S/C15H15FN2O2S/c1-19-12-7-6-9(8-13(12)20-2)18-11-5-3-4-10(16)14(11)15(17)21/h3-8,18H,1-2H3,(H2,17,21)
InChIKeySZQLNYXWKAPUSF-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.22
Rot. Bonds5

About 2-(3,4-dimethoxyanilino)-6-fluorobenzenecarbothioamide

2-(3,4-dimethoxyanilino)-6-fluorobenzenecarbothioamide (PubChem CID 79516459) has the molecular formula C15H15FN2O2S and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-(3,4-dimethoxyanilino)-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyanilino)-6-fluorobenzenecarbothioamide
PubChem CID79516459
Molecular FormulaC15H15FN2O2S
Molecular Weight306.36 g/mol
Exact Mass306.08
IUPAC Name2-(3,4-dimethoxyanilino)-6-fluorobenzenecarbothioamide
SMILESCOc1ccc(Nc2cccc(F)c2C(N)=S)cc1OC
InChIInChI=1S/C15H15FN2O2S/c1-19-12-7-6-9(8-13(12)20-2)18-11-5-3-4-10(16)14(11)15(17)21/h3-8,18H,1-2H3,(H2,17,21)
InChIKeySZQLNYXWKAPUSF-UHFFFAOYSA-N
XLogP3.22
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-4-methoxyanilino)-6-fluorobenzenecarbothioamide
CID 79513674
2-fluoro-6-(3-methoxyanilino)benzenecarbothioamide
CID 79513512
1-N-(3,4-dimethoxyphenyl)-3-fluorobenzene-1,2-diamine
CID 60783176
2-amino-3-(3,4-dimethoxyanilino)benzamide
CID 115544343
4-(3-fluoro-4-methoxyanilino)-2,6-dimethylpyridine-3-carbothioamide
CID 81060556
2-fluoro-6-(2,4,6-trifluoroanilino)benzenecarbothioamide
CID 79520418
2-fluoro-6-(2,3,5,6-tetrafluoroanilino)benzenecarbothioamide
CID 107644915
2-(4-bromo-3-methoxyanilino)benzenecarbothioamide
CID 82867903
5-chloro-2-(3-fluoro-4-methoxyanilino)benzenecarbothioamide
CID 62494355
4-(3-fluoro-4-methoxyanilino)benzenecarbothioamide
CID 43380976
1-N-(4-fluoro-3-methoxyphenyl)-3-methoxybenzene-1,2-diamine
CID 114837261
1-N-(4-bromo-3-methoxyphenyl)-3-fluorobenzene-1,2-diamine
CID 82858496

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyanilino)-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-(3,4-dimethoxyanilino)-6-fluorobenzenecarbothioamide (CID 79516459) is 2-(3,4-dimethoxyanilino)-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(3,4-dimethoxyanilino)-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(3,4-dimethoxyanilino)-6-fluorobenzenecarbothioamide is COc1ccc(Nc2cccc(F)c2C(N)=S)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyanilino)-6-fluorobenzenecarbothioamide?
The InChIKey is SZQLNYXWKAPUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2S/c1-19-12-7-6-9(8-13(12)20-2)18-11-5-3-4-10(16)14(11)15(17)21/h3-8,18H,1-2H3,(H2,17,21).
What are the key properties of 2-(3,4-dimethoxyanilino)-6-fluorobenzenecarbothioamide?
2-(3,4-dimethoxyanilino)-6-fluorobenzenecarbothioamide has a molecular weight of 306.36 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyanilino)-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 79516459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).