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

C14H12ClFN2S — CID 79050119

IUPAC4-chloro-2-(3-fluoro-5-methylanilino)benzenecarbothioamide
SMILESCc1cc(F)cc(Nc2cc(Cl)ccc2C(N)=S)c1
InChIInChI=1S/C14H12ClFN2S/c1-8-4-10(16)7-11(5-8)18-13-6-9(15)2-3-12(13)14(17)19/h2-7,18H,1H3,(H2,17,19)
InChIKeySCTMMGASTFLYNT-UHFFFAOYSA-N
MW294.78 g/mol
LogP4.17
Rot. Bonds3

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

4-chloro-2-(3-fluoro-5-methylanilino)benzenecarbothioamide (PubChem CID 79050119) has the molecular formula C14H12ClFN2S and a molecular weight of 294.78 g/mol. Its IUPAC name is 4-chloro-2-(3-fluoro-5-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(3-fluoro-5-methylanilino)benzenecarbothioamide
PubChem CID79050119
Molecular FormulaC14H12ClFN2S
Molecular Weight294.78 g/mol
Exact Mass294.04
IUPAC Name4-chloro-2-(3-fluoro-5-methylanilino)benzenecarbothioamide
SMILESCc1cc(F)cc(Nc2cc(Cl)ccc2C(N)=S)c1
InChIInChI=1S/C14H12ClFN2S/c1-8-4-10(16)7-11(5-8)18-13-6-9(15)2-3-12(13)14(17)19/h2-7,18H,1H3,(H2,17,19)
InChIKeySCTMMGASTFLYNT-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'}

Analyze 4-chloro-2-(3-fluoro-5-methylanilino)benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide
CID 63081330
4-chloro-2-(4-fluoro-2-methylanilino)benzenecarbothioamide
CID 63518182
4-chloro-2-(2,3,5-trifluoroanilino)benzenecarbothioamide
CID 63093682
2-(4-bromo-3-methylanilino)-4-chlorobenzenecarbothioamide
CID 63519036
4-chloro-2-(3-chloro-4-methylanilino)benzenecarbothioamide
CID 63513763
4-(3,5-dimethylanilino)-2,3-difluorobenzenecarbothioamide
CID 107934438
4-bromo-2-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 114902784
4-chloro-2-(3,4-dichloroanilino)benzenecarbothioamide
CID 55222534
4-amino-2-(3-fluoro-5-methylanilino)benzamide
CID 79048555
4-chloro-2-[4-(trifluoromethyl)anilino]benzenecarbothioamide
CID 63519560
4-chloro-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
CID 104727270
4-chloro-2-(3-fluoro-5-methylanilino)benzonitrile
CID 79049328

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-fluoro-5-methylanilino)benzenecarbothioamide?
The IUPAC name of 4-chloro-2-(3-fluoro-5-methylanilino)benzenecarbothioamide (CID 79050119) is 4-chloro-2-(3-fluoro-5-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(3-fluoro-5-methylanilino)benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(3-fluoro-5-methylanilino)benzenecarbothioamide is Cc1cc(F)cc(Nc2cc(Cl)ccc2C(N)=S)c1.
What is the InChIKey of 4-chloro-2-(3-fluoro-5-methylanilino)benzenecarbothioamide?
The InChIKey is SCTMMGASTFLYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2S/c1-8-4-10(16)7-11(5-8)18-13-6-9(15)2-3-12(13)14(17)19/h2-7,18H,1H3,(H2,17,19).
What are the key properties of 4-chloro-2-(3-fluoro-5-methylanilino)benzenecarbothioamide?
4-chloro-2-(3-fluoro-5-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-(3-fluoro-5-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 79050119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).