2-(2,6-difluoroanilino)-4-methylbenzenecarbothioamide

C14H12F2N2S — CID 62309240

IUPAC2-(2,6-difluoroanilino)-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(Nc2c(F)cccc2F)c1
InChIInChI=1S/C14H12F2N2S/c1-8-5-6-9(14(17)19)12(7-8)18-13-10(15)3-2-4-11(13)16/h2-7,18H,1H3,(H2,17,19)
InChIKeySDDADLQDXGLNAA-UHFFFAOYSA-N
MW278.33 g/mol
LogP3.65
Rot. Bonds3

About 2-(2,6-difluoroanilino)-4-methylbenzenecarbothioamide

2-(2,6-difluoroanilino)-4-methylbenzenecarbothioamide (PubChem CID 62309240) has the molecular formula C14H12F2N2S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-(2,6-difluoroanilino)-4-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(2,6-difluoroanilino)-4-methylbenzenecarbothioamide
PubChem CID62309240
Molecular FormulaC14H12F2N2S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name2-(2,6-difluoroanilino)-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(Nc2c(F)cccc2F)c1
InChIInChI=1S/C14H12F2N2S/c1-8-5-6-9(14(17)19)12(7-8)18-13-10(15)3-2-4-11(13)16/h2-7,18H,1H3,(H2,17,19)
InChIKeySDDADLQDXGLNAA-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-methyl-2-(2-methylsulfanylanilino)benzenecarbothioamide
CID 107644930
2-(2-bromo-6-fluoroanilino)-4-chlorobenzenecarbothioamide
CID 107600580
4-methyl-2-(methylamino)benzenecarbothioamide
CID 62309052
4-(2,5-dimethylanilino)-3,5-difluorobenzenecarbothioamide
CID 81286810
2-(2,6-difluoroanilino)-5-methylbenzoic acid
CID 63537820
2-[2-(difluoromethylsulfanyl)anilino]-4-methylbenzenecarbothioamide
CID 63519733
4-methyl-2-(quinolin-8-ylamino)benzenecarbothioamide
CID 62309061
2-(2,6-dichloroanilino)-5-methylbenzenecarbothioamide
CID 107929067
5-chloro-2-(2-fluoro-5-methylanilino)benzenecarbothioamide
CID 55224997
4-(2-chloro-5-methylanilino)-2-fluorobenzenecarbothioamide
CID 107635562
2-(2,5-dimethylanilino)-3-fluorobenzoic acid
CID 63538460
4-chloro-2-(3-fluoro-5-methylanilino)benzenecarbothioamide
CID 79050119

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoroanilino)-4-methylbenzenecarbothioamide?
The IUPAC name of 2-(2,6-difluoroanilino)-4-methylbenzenecarbothioamide (CID 62309240) is 2-(2,6-difluoroanilino)-4-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(2,6-difluoroanilino)-4-methylbenzenecarbothioamide?
The canonical SMILES for 2-(2,6-difluoroanilino)-4-methylbenzenecarbothioamide is Cc1ccc(C(N)=S)c(Nc2c(F)cccc2F)c1.
What is the InChIKey of 2-(2,6-difluoroanilino)-4-methylbenzenecarbothioamide?
The InChIKey is SDDADLQDXGLNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2S/c1-8-5-6-9(14(17)19)12(7-8)18-13-10(15)3-2-4-11(13)16/h2-7,18H,1H3,(H2,17,19).
What are the key properties of 2-(2,6-difluoroanilino)-4-methylbenzenecarbothioamide?
2-(2,6-difluoroanilino)-4-methylbenzenecarbothioamide 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 2-(2,6-difluoroanilino)-4-methylbenzenecarbothioamide is sourced from PubChem (CID 62309240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).