2-fluoro-6-(3-methoxyanilino)benzenecarbothioamide

C14H13FN2OS — CID 79513512

IUPAC2-fluoro-6-(3-methoxyanilino)benzenecarbothioamide
SMILESCOc1cccc(Nc2cccc(F)c2C(N)=S)c1
InChIInChI=1S/C14H13FN2OS/c1-18-10-5-2-4-9(8-10)17-12-7-3-6-11(15)13(12)14(16)19/h2-8,17H,1H3,(H2,16,19)
InChIKeyMVWSZUYQAMJTNA-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.21
Rot. Bonds4

About 2-fluoro-6-(3-methoxyanilino)benzenecarbothioamide

2-fluoro-6-(3-methoxyanilino)benzenecarbothioamide (PubChem CID 79513512) has the molecular formula C14H13FN2OS and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-fluoro-6-(3-methoxyanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-(3-methoxyanilino)benzenecarbothioamide
PubChem CID79513512
Molecular FormulaC14H13FN2OS
Molecular Weight276.34 g/mol
Exact Mass276.07
IUPAC Name2-fluoro-6-(3-methoxyanilino)benzenecarbothioamide
SMILESCOc1cccc(Nc2cccc(F)c2C(N)=S)c1
InChIInChI=1S/C14H13FN2OS/c1-18-10-5-2-4-9(8-10)17-12-7-3-6-11(15)13(12)14(16)19/h2-8,17H,1H3,(H2,16,19)
InChIKeyMVWSZUYQAMJTNA-UHFFFAOYSA-N
XLogP3.21
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.21
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-(3,4-dimethoxyanilino)-6-fluorobenzenecarbothioamide
CID 79516459
2-(3-chloro-4-methoxyanilino)-6-fluorobenzenecarbothioamide
CID 79513674
2-chloro-6-(3,5-dimethoxyanilino)benzenecarbothioamide
CID 62501088
1-N,2-N-bis(3-methoxyphenyl)benzene-1,2-diamine
CID 19351985
2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzenecarbothioamide
CID 79516644
5-bromo-2-(3-methoxyanilino)benzenecarbothioamide
CID 114891258
2-fluoro-6-(2,3,5,6-tetrafluoroanilino)benzenecarbothioamide
CID 107644915
2-fluoro-6-(2,4,6-trifluoroanilino)benzenecarbothioamide
CID 79520418
1-[4-fluoro-3-(3-methoxyanilino)phenyl]ethanone
CID 82535316
2-fluoro-6-(3-methoxy-N-methylanilino)benzenecarbothioamide
CID 79519487
2-fluoro-6-(quinolin-3-ylamino)benzenecarbothioamide
CID 79515422
2-chloro-6-(3-ethoxyanilino)benzenecarbothioamide
CID 62497351

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(3-methoxyanilino)benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-(3-methoxyanilino)benzenecarbothioamide (CID 79513512) is 2-fluoro-6-(3-methoxyanilino)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-(3-methoxyanilino)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-(3-methoxyanilino)benzenecarbothioamide is COc1cccc(Nc2cccc(F)c2C(N)=S)c1.
What is the InChIKey of 2-fluoro-6-(3-methoxyanilino)benzenecarbothioamide?
The InChIKey is MVWSZUYQAMJTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2OS/c1-18-10-5-2-4-9(8-10)17-12-7-3-6-11(15)13(12)14(16)19/h2-8,17H,1H3,(H2,16,19).
What are the key properties of 2-fluoro-6-(3-methoxyanilino)benzenecarbothioamide?
2-fluoro-6-(3-methoxyanilino)benzenecarbothioamide has a molecular weight of 276.34 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(3-methoxyanilino)benzenecarbothioamide is sourced from PubChem (CID 79513512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).