4-chloro-2-(4-fluoro-2-methylanilino)benzenecarbothioamide

C14H12ClFN2S — CID 63518182

IUPAC4-chloro-2-(4-fluoro-2-methylanilino)benzenecarbothioamide
SMILESCc1cc(F)ccc1Nc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C14H12ClFN2S/c1-8-6-10(16)3-5-12(8)18-13-7-9(15)2-4-11(13)14(17)19/h2-7,18H,1H3,(H2,17,19)
InChIKeyKLFKEJPBTGDTBW-UHFFFAOYSA-N
MW294.78 g/mol
LogP4.17
Rot. Bonds3

About 4-chloro-2-(4-fluoro-2-methylanilino)benzenecarbothioamide

4-chloro-2-(4-fluoro-2-methylanilino)benzenecarbothioamide (PubChem CID 63518182) has the molecular formula C14H12ClFN2S and a molecular weight of 294.78 g/mol. Its IUPAC name is 4-chloro-2-(4-fluoro-2-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(4-fluoro-2-methylanilino)benzenecarbothioamide
PubChem CID63518182
Molecular FormulaC14H12ClFN2S
Molecular Weight294.78 g/mol
Exact Mass294.04
IUPAC Name4-chloro-2-(4-fluoro-2-methylanilino)benzenecarbothioamide
SMILESCc1cc(F)ccc1Nc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C14H12ClFN2S/c1-8-6-10(16)3-5-12(8)18-13-7-9(15)2-4-11(13)14(17)19/h2-7,18H,1H3,(H2,17,19)
InChIKeyKLFKEJPBTGDTBW-UHFFFAOYSA-N
XLogP4.17
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 54.17
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-(5-fluoro-2-methylanilino)benzenecarbothioamide
CID 63519745
4-chloro-2-(3-fluoro-5-methylanilino)benzenecarbothioamide
CID 79050119
4-chloro-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
CID 104727270
4-chloro-2-(2,3,5-trifluoroanilino)benzenecarbothioamide
CID 63093682
4-bromo-2-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 114902784
2-(2-bromo-5-chloro-4-methylanilino)-4-chlorobenzenecarbothioamide
CID 104723833
4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide
CID 63081330
4-chloro-2-(3-chloro-4-methylanilino)benzenecarbothioamide
CID 63513763
2-(2-bromo-4-chloroanilino)-5-fluorobenzenecarbothioamide
CID 81270250
2-(2-bromo-4-fluoroanilino)-5-chlorobenzenecarbothioamide
CID 63519582
4-bromo-2-(2-chloro-4-fluoroanilino)benzenecarbothioamide
CID 114902751
N-(2-carbamothioyl-4-fluorophenyl)-5-chloro-2-methylbenzamide
CID 82870456

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-fluoro-2-methylanilino)benzenecarbothioamide?
The IUPAC name of 4-chloro-2-(4-fluoro-2-methylanilino)benzenecarbothioamide (CID 63518182) is 4-chloro-2-(4-fluoro-2-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(4-fluoro-2-methylanilino)benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(4-fluoro-2-methylanilino)benzenecarbothioamide is Cc1cc(F)ccc1Nc1cc(Cl)ccc1C(N)=S.
What is the InChIKey of 4-chloro-2-(4-fluoro-2-methylanilino)benzenecarbothioamide?
The InChIKey is KLFKEJPBTGDTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2S/c1-8-6-10(16)3-5-12(8)18-13-7-9(15)2-4-11(13)14(17)19/h2-7,18H,1H3,(H2,17,19).
What are the key properties of 4-chloro-2-(4-fluoro-2-methylanilino)benzenecarbothioamide?
4-chloro-2-(4-fluoro-2-methylanilino)benzenecarbothioamide has a molecular weight of 294.78 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-fluoro-2-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 63518182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).