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

C14H12F2N2S — CID 43657808

IUPAC3-fluoro-4-(5-fluoro-2-methylanilino)benzenecarbothioamide
SMILESCc1ccc(F)cc1Nc1ccc(C(N)=S)cc1F
InChIInChI=1S/C14H12F2N2S/c1-8-2-4-10(15)7-13(8)18-12-5-3-9(14(17)19)6-11(12)16/h2-7,18H,1H3,(H2,17,19)
InChIKeyZEHUHYVJVKUPCT-UHFFFAOYSA-N
MW278.33 g/mol
LogP3.65
Rot. Bonds3

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

3-fluoro-4-(5-fluoro-2-methylanilino)benzenecarbothioamide (PubChem CID 43657808) has the molecular formula C14H12F2N2S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-fluoro-4-(5-fluoro-2-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-(5-fluoro-2-methylanilino)benzenecarbothioamide
PubChem CID43657808
Molecular FormulaC14H12F2N2S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name3-fluoro-4-(5-fluoro-2-methylanilino)benzenecarbothioamide
SMILESCc1ccc(F)cc1Nc1ccc(C(N)=S)cc1F
InChIInChI=1S/C14H12F2N2S/c1-8-2-4-10(15)7-13(8)18-12-5-3-9(14(17)19)6-11(12)16/h2-7,18H,1H3,(H2,17,19)
InChIKeyZEHUHYVJVKUPCT-UHFFFAOYSA-N
XLogP3.65
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 53.65
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

4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide
CID 43657806
4-(2-fluoro-4-methylanilino)-3-methylbenzenecarbothioamide
CID 54933865
5-chloro-2-(5-fluoro-2-methylanilino)benzenecarbothioamide
CID 63519745
4-(2,5-dichloro-4-methylanilino)-3-fluorobenzenecarbothioamide
CID 104727259
4-[3-(dimethylamino)-4-methylanilino]-3-fluorobenzenecarbothioamide
CID 115377751
3-fluoro-4-(methylamino)benzenecarbothioamide
CID 43657682
4-(2,4-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 43657727
4-(2,4-dibromoanilino)-3-fluorobenzenecarbothioamide
CID 63519945
4-(2-chloroanilino)-3-fluorobenzenecarbothioamide
CID 43657796
4-(2,5-dimethylanilino)-3,5-difluorobenzenecarbothioamide
CID 81286810
3-bromo-4-(5-bromo-4-fluoro-2-methylanilino)benzenecarbothioamide
CID 107592466
4-(3-bromo-5-methylanilino)-3-fluorobenzenecarbothioamide
CID 107583698

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(5-fluoro-2-methylanilino)benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-(5-fluoro-2-methylanilino)benzenecarbothioamide (CID 43657808) is 3-fluoro-4-(5-fluoro-2-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-(5-fluoro-2-methylanilino)benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-(5-fluoro-2-methylanilino)benzenecarbothioamide is Cc1ccc(F)cc1Nc1ccc(C(N)=S)cc1F.
What is the InChIKey of 3-fluoro-4-(5-fluoro-2-methylanilino)benzenecarbothioamide?
The InChIKey is ZEHUHYVJVKUPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2S/c1-8-2-4-10(15)7-13(8)18-12-5-3-9(14(17)19)6-11(12)16/h2-7,18H,1H3,(H2,17,19).
What are the key properties of 3-fluoro-4-(5-fluoro-2-methylanilino)benzenecarbothioamide?
3-fluoro-4-(5-fluoro-2-methylanilino)benzenecarbothioamide has a molecular weight of 278.33 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(5-fluoro-2-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 43657808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).