2-(4-fluoro-3-methylanilino)-5-methylbenzenecarbothioamide

C15H15FN2S — CID 107928920

IUPAC2-(4-fluoro-3-methylanilino)-5-methylbenzenecarbothioamide
SMILESCc1ccc(Nc2ccc(F)c(C)c2)c(C(N)=S)c1
InChIInChI=1S/C15H15FN2S/c1-9-3-6-14(12(7-9)15(17)19)18-11-4-5-13(16)10(2)8-11/h3-8,18H,1-2H3,(H2,17,19)
InChIKeyYVXRGUQOFBLRJG-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.82
Rot. Bonds3

About 2-(4-fluoro-3-methylanilino)-5-methylbenzenecarbothioamide

2-(4-fluoro-3-methylanilino)-5-methylbenzenecarbothioamide (PubChem CID 107928920) has the molecular formula C15H15FN2S and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylanilino)-5-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(4-fluoro-3-methylanilino)-5-methylbenzenecarbothioamide
PubChem CID107928920
Molecular FormulaC15H15FN2S
Molecular Weight274.36 g/mol
Exact Mass274.09
IUPAC Name2-(4-fluoro-3-methylanilino)-5-methylbenzenecarbothioamide
SMILESCc1ccc(Nc2ccc(F)c(C)c2)c(C(N)=S)c1
InChIInChI=1S/C15H15FN2S/c1-9-3-6-14(12(7-9)15(17)19)18-11-4-5-13(16)10(2)8-11/h3-8,18H,1-2H3,(H2,17,19)
InChIKeyYVXRGUQOFBLRJG-UHFFFAOYSA-N
XLogP3.82
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(2-fluoro-4-methylanilino)benzenecarbothioamide
CID 63518880
2-(3,4-dichloroanilino)-5-methylbenzenecarbothioamide
CID 107928397
5-chloro-2-(2-fluoro-5-methylanilino)benzenecarbothioamide
CID 55224997
2-(4-bromo-2,5-difluoroanilino)-5-methylbenzenecarbothioamide
CID 107929400
4-(2-fluoroanilino)-2-methylbenzenecarbothioamide
CID 81279277
4-(2-chloro-5-methylanilino)-2-fluorobenzenecarbothioamide
CID 107635562
5-methyl-2-(4-propan-2-yloxyanilino)benzenecarbothioamide
CID 107928500
5-chloro-2-(3-fluoro-4-methoxyanilino)benzenecarbothioamide
CID 62494355
5-fluoro-2-(4-fluoroanilino)benzenecarbothioamide
CID 55233894
5-chloro-2-[3-(dimethylamino)-4-methylanilino]benzenecarbothioamide
CID 115377728
5-methyl-2-(3-sulfamoylanilino)benzenecarbothioamide
CID 107928403
5-chloro-2-(2-chloro-5-methylanilino)benzenecarbothioamide
CID 107635512

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methylanilino)-5-methylbenzenecarbothioamide?
The IUPAC name of 2-(4-fluoro-3-methylanilino)-5-methylbenzenecarbothioamide (CID 107928920) is 2-(4-fluoro-3-methylanilino)-5-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(4-fluoro-3-methylanilino)-5-methylbenzenecarbothioamide?
The canonical SMILES for 2-(4-fluoro-3-methylanilino)-5-methylbenzenecarbothioamide is Cc1ccc(Nc2ccc(F)c(C)c2)c(C(N)=S)c1.
What is the InChIKey of 2-(4-fluoro-3-methylanilino)-5-methylbenzenecarbothioamide?
The InChIKey is YVXRGUQOFBLRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2S/c1-9-3-6-14(12(7-9)15(17)19)18-11-4-5-13(16)10(2)8-11/h3-8,18H,1-2H3,(H2,17,19).
What are the key properties of 2-(4-fluoro-3-methylanilino)-5-methylbenzenecarbothioamide?
2-(4-fluoro-3-methylanilino)-5-methylbenzenecarbothioamide has a molecular weight of 274.36 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylanilino)-5-methylbenzenecarbothioamide is sourced from PubChem (CID 107928920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).