4-(2,5-difluoro-4-methylanilino)benzenecarbothioamide

C14H12F2N2S — CID 103586198

IUPAC4-(2,5-difluoro-4-methylanilino)benzenecarbothioamide
SMILESCc1cc(F)c(Nc2ccc(C(N)=S)cc2)cc1F
InChIInChI=1S/C14H12F2N2S/c1-8-6-12(16)13(7-11(8)15)18-10-4-2-9(3-5-10)14(17)19/h2-7,18H,1H3,(H2,17,19)
InChIKeySISDSTBRLBZROW-UHFFFAOYSA-N
MW278.33 g/mol
LogP3.65
Rot. Bonds3

About 4-(2,5-difluoro-4-methylanilino)benzenecarbothioamide

4-(2,5-difluoro-4-methylanilino)benzenecarbothioamide (PubChem CID 103586198) has the molecular formula C14H12F2N2S and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-(2,5-difluoro-4-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name4-(2,5-difluoro-4-methylanilino)benzenecarbothioamide
PubChem CID103586198
Molecular FormulaC14H12F2N2S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name4-(2,5-difluoro-4-methylanilino)benzenecarbothioamide
SMILESCc1cc(F)c(Nc2ccc(C(N)=S)cc2)cc1F
InChIInChI=1S/C14H12F2N2S/c1-8-6-12(16)13(7-11(8)15)18-10-4-2-9(3-5-10)14(17)19/h2-7,18H,1H3,(H2,17,19)
InChIKeySISDSTBRLBZROW-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

5-bromo-2-(2,5-difluoro-4-methylanilino)benzenecarbothioamide
CID 103586202
4-[2-fluoro-5-(trifluoromethyl)anilino]benzenecarbothioamide
CID 63037884
4-(2-fluoro-4-methylanilino)-3-methylbenzenecarbothioamide
CID 54933865
4-[3-(dimethylamino)-4-methylanilino]-3-fluorobenzenecarbothioamide
CID 115377751
3-fluoro-4-(5-fluoro-2-methylanilino)benzenecarbothioamide
CID 43657808
4-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 62812698
4-(3-bromo-5-methylanilino)-3-fluorobenzenecarbothioamide
CID 107583698
3-bromo-4-(5-bromo-4-fluoro-2-methylanilino)benzenecarbothioamide
CID 107592466
4-(2,5-dichloro-4-methylanilino)-3-fluorobenzenecarbothioamide
CID 104727259
4-(3-fluoro-4-methoxyanilino)benzenecarbothioamide
CID 43380976
4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide
CID 43657806
4-amino-3-(2,5-difluoro-4-methylanilino)-N-methylbenzamide
CID 103584458

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluoro-4-methylanilino)benzenecarbothioamide?
The IUPAC name of 4-(2,5-difluoro-4-methylanilino)benzenecarbothioamide (CID 103586198) is 4-(2,5-difluoro-4-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 4-(2,5-difluoro-4-methylanilino)benzenecarbothioamide?
The canonical SMILES for 4-(2,5-difluoro-4-methylanilino)benzenecarbothioamide is Cc1cc(F)c(Nc2ccc(C(N)=S)cc2)cc1F.
What is the InChIKey of 4-(2,5-difluoro-4-methylanilino)benzenecarbothioamide?
The InChIKey is SISDSTBRLBZROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2S/c1-8-6-12(16)13(7-11(8)15)18-10-4-2-9(3-5-10)14(17)19/h2-7,18H,1H3,(H2,17,19).
What are the key properties of 4-(2,5-difluoro-4-methylanilino)benzenecarbothioamide?
4-(2,5-difluoro-4-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 4-(2,5-difluoro-4-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 103586198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).