4-(2-chloro-4,6-difluoroanilino)-2-fluorobenzenecarbothioamide

C13H8ClF3N2S — CID 83087566

IUPAC4-(2-chloro-4,6-difluoroanilino)-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2c(F)cc(F)cc2Cl)cc1F
InChIInChI=1S/C13H8ClF3N2S/c14-9-3-6(15)4-11(17)12(9)19-7-1-2-8(13(18)20)10(16)5-7/h1-5,19H,(H2,18,20)
InChIKeyGSLDVXNYZMQASS-UHFFFAOYSA-N
MW316.74 g/mol
LogP4.14
Rot. Bonds3

About 4-(2-chloro-4,6-difluoroanilino)-2-fluorobenzenecarbothioamide

4-(2-chloro-4,6-difluoroanilino)-2-fluorobenzenecarbothioamide (PubChem CID 83087566) has the molecular formula C13H8ClF3N2S and a molecular weight of 316.74 g/mol. Its IUPAC name is 4-(2-chloro-4,6-difluoroanilino)-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(2-chloro-4,6-difluoroanilino)-2-fluorobenzenecarbothioamide
PubChem CID83087566
Molecular FormulaC13H8ClF3N2S
Molecular Weight316.74 g/mol
Exact Mass316.00
IUPAC Name4-(2-chloro-4,6-difluoroanilino)-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2c(F)cc(F)cc2Cl)cc1F
InChIInChI=1S/C13H8ClF3N2S/c14-9-3-6(15)4-11(17)12(9)19-7-1-2-8(13(18)20)10(16)5-7/h1-5,19H,(H2,18,20)
InChIKeyGSLDVXNYZMQASS-UHFFFAOYSA-N
XLogP4.14
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 54.14
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

2-bromo-4-(2-chloro-4,6-difluoroanilino)-3-fluorobenzenecarbothioamide
CID 107535334
4-(3,4-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 115367816
3-(2-chloro-4,6-difluoroanilino)pyridine-4-carbothioamide
CID 83087296
2-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 55152060
4-(5-bromo-2,4-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 102853938
4-(2,6-difluoro-3-methylanilino)-2-fluorobenzenecarbothioamide
CID 82818840
4-(2-chloro-4-iodoanilino)-2-fluorobenzenecarbothioamide
CID 107606762
4-(2-chloro-5-methylanilino)-2-fluorobenzenecarbothioamide
CID 107635562
2,4-difluorobenzenecarbothioamide
CID 2781868
4-(4-chloro-3-fluoroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934675
2-(2,6-dichloro-4-fluoroanilino)benzenecarbothioamide
CID 83078436
4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide
CID 63081330

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4,6-difluoroanilino)-2-fluorobenzenecarbothioamide?
The IUPAC name of 4-(2-chloro-4,6-difluoroanilino)-2-fluorobenzenecarbothioamide (CID 83087566) is 4-(2-chloro-4,6-difluoroanilino)-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(2-chloro-4,6-difluoroanilino)-2-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(2-chloro-4,6-difluoroanilino)-2-fluorobenzenecarbothioamide is NC(=S)c1ccc(Nc2c(F)cc(F)cc2Cl)cc1F.
What is the InChIKey of 4-(2-chloro-4,6-difluoroanilino)-2-fluorobenzenecarbothioamide?
The InChIKey is GSLDVXNYZMQASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2S/c14-9-3-6(15)4-11(17)12(9)19-7-1-2-8(13(18)20)10(16)5-7/h1-5,19H,(H2,18,20).
What are the key properties of 4-(2-chloro-4,6-difluoroanilino)-2-fluorobenzenecarbothioamide?
4-(2-chloro-4,6-difluoroanilino)-2-fluorobenzenecarbothioamide has a molecular weight of 316.74 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4,6-difluoroanilino)-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 83087566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).