2-fluoro-4-(4-methoxy-3-methylanilino)benzenecarbothioamide

C15H15FN2OS — CID 115368090

IUPAC2-fluoro-4-(4-methoxy-3-methylanilino)benzenecarbothioamide
SMILESCOc1ccc(Nc2ccc(C(N)=S)c(F)c2)cc1C
InChIInChI=1S/C15H15FN2OS/c1-9-7-10(4-6-14(9)19-2)18-11-3-5-12(15(17)20)13(16)8-11/h3-8,18H,1-2H3,(H2,17,20)
InChIKeyITQBOKQSIDTIAL-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.52
Rot. Bonds4

About 2-fluoro-4-(4-methoxy-3-methylanilino)benzenecarbothioamide

2-fluoro-4-(4-methoxy-3-methylanilino)benzenecarbothioamide (PubChem CID 115368090) has the molecular formula C15H15FN2OS and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-fluoro-4-(4-methoxy-3-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-(4-methoxy-3-methylanilino)benzenecarbothioamide
PubChem CID115368090
Molecular FormulaC15H15FN2OS
Molecular Weight290.36 g/mol
Exact Mass290.09
IUPAC Name2-fluoro-4-(4-methoxy-3-methylanilino)benzenecarbothioamide
SMILESCOc1ccc(Nc2ccc(C(N)=S)c(F)c2)cc1C
InChIInChI=1S/C15H15FN2OS/c1-9-7-10(4-6-14(9)19-2)18-11-3-5-12(15(17)20)13(16)8-11/h3-8,18H,1-2H3,(H2,17,20)
InChIKeyITQBOKQSIDTIAL-UHFFFAOYSA-N
XLogP3.52
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.52
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

4-(5-chloro-2-methoxyanilino)-2-fluorobenzenecarbothioamide
CID 115367799
4-(3,4-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 115367816
4-(3-fluoro-4-methoxyanilino)benzenecarbothioamide
CID 43380976
4-(2,6-difluoro-3-methylanilino)-2-fluorobenzenecarbothioamide
CID 82818840
5-chloro-2-(3-fluoro-4-methoxyanilino)benzenecarbothioamide
CID 62494355
2-chloro-4-(3,4-dimethylanilino)benzenecarbothioamide
CID 62948950
4-methoxy-3-methyl-N-phenylaniline
CID 23635969
4-(2,6-difluoro-3-methylanilino)-2-methylbenzenecarbothioamide
CID 82818839
4-(2-fluoroanilino)-2-methylbenzenecarbothioamide
CID 81279277
2-fluoro-5-methoxy-1-N-(4-methoxy-3-methylphenyl)benzene-1,4-diamine
CID 107258978
4-(2-chloro-5-methylanilino)-2-fluorobenzenecarbothioamide
CID 107635562
4-bromo-2-(4-fluoro-3-methoxyanilino)benzenecarbothioamide
CID 114903572

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-methoxy-3-methylanilino)benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-(4-methoxy-3-methylanilino)benzenecarbothioamide (CID 115368090) is 2-fluoro-4-(4-methoxy-3-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-(4-methoxy-3-methylanilino)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-(4-methoxy-3-methylanilino)benzenecarbothioamide is COc1ccc(Nc2ccc(C(N)=S)c(F)c2)cc1C.
What is the InChIKey of 2-fluoro-4-(4-methoxy-3-methylanilino)benzenecarbothioamide?
The InChIKey is ITQBOKQSIDTIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2OS/c1-9-7-10(4-6-14(9)19-2)18-11-3-5-12(15(17)20)13(16)8-11/h3-8,18H,1-2H3,(H2,17,20).
What are the key properties of 2-fluoro-4-(4-methoxy-3-methylanilino)benzenecarbothioamide?
2-fluoro-4-(4-methoxy-3-methylanilino)benzenecarbothioamide has a molecular weight of 290.36 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-methoxy-3-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 115368090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).