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

C15H15FN2S — CID 54933865

IUPAC4-(2-fluoro-4-methylanilino)-3-methylbenzenecarbothioamide
SMILESCc1ccc(Nc2ccc(C(N)=S)cc2C)c(F)c1
InChIInChI=1S/C15H15FN2S/c1-9-3-5-14(12(16)7-9)18-13-6-4-11(15(17)19)8-10(13)2/h3-8,18H,1-2H3,(H2,17,19)
InChIKeyUFKXFUWZIKPODJ-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.82
Rot. Bonds3

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

4-(2-fluoro-4-methylanilino)-3-methylbenzenecarbothioamide (PubChem CID 54933865) has the molecular formula C15H15FN2S and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-(2-fluoro-4-methylanilino)-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(2-fluoro-4-methylanilino)-3-methylbenzenecarbothioamide
PubChem CID54933865
Molecular FormulaC15H15FN2S
Molecular Weight274.36 g/mol
Exact Mass274.09
IUPAC Name4-(2-fluoro-4-methylanilino)-3-methylbenzenecarbothioamide
SMILESCc1ccc(Nc2ccc(C(N)=S)cc2C)c(F)c1
InChIInChI=1S/C15H15FN2S/c1-9-3-5-14(12(16)7-9)18-13-6-4-11(15(17)19)8-10(13)2/h3-8,18H,1-2H3,(H2,17,19)
InChIKeyUFKXFUWZIKPODJ-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

3-fluoro-4-(5-fluoro-2-methylanilino)benzenecarbothioamide
CID 43657808
4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide
CID 43657806
4-(2,5-dichloro-4-methylanilino)-3-fluorobenzenecarbothioamide
CID 104727259
5-chloro-2-(2-fluoro-4-methylanilino)benzenecarbothioamide
CID 63518880
4-(3-fluoroanilino)-3-methylbenzenecarbothioamide
CID 54934525
3-chloro-4-(2-chloro-4-methylanilino)benzenecarbothioamide
CID 63520106
4-(3-bromo-5-methylanilino)-3-fluorobenzenecarbothioamide
CID 107583698
3-bromo-4-(5-bromo-4-fluoro-2-methylanilino)benzenecarbothioamide
CID 107592466
3-fluoro-4-(methylamino)benzenecarbothioamide
CID 43657682
3-methyl-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide
CID 55202273
4-(2,4-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 43657727
4-(2,5-difluoro-4-methylanilino)benzenecarbothioamide
CID 103586198

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methylanilino)-3-methylbenzenecarbothioamide?
The IUPAC name of 4-(2-fluoro-4-methylanilino)-3-methylbenzenecarbothioamide (CID 54933865) is 4-(2-fluoro-4-methylanilino)-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(2-fluoro-4-methylanilino)-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-(2-fluoro-4-methylanilino)-3-methylbenzenecarbothioamide is Cc1ccc(Nc2ccc(C(N)=S)cc2C)c(F)c1.
What is the InChIKey of 4-(2-fluoro-4-methylanilino)-3-methylbenzenecarbothioamide?
The InChIKey is UFKXFUWZIKPODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2S/c1-9-3-5-14(12(16)7-9)18-13-6-4-11(15(17)19)8-10(13)2/h3-8,18H,1-2H3,(H2,17,19).
What are the key properties of 4-(2-fluoro-4-methylanilino)-3-methylbenzenecarbothioamide?
4-(2-fluoro-4-methylanilino)-3-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 4-(2-fluoro-4-methylanilino)-3-methylbenzenecarbothioamide is sourced from PubChem (CID 54933865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).