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

C13H9ClF2N2S — CID 62501097

IUPAC2-chloro-6-(2,4-difluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1Nc1ccc(F)cc1F
InChIInChI=1S/C13H9ClF2N2S/c14-8-2-1-3-11(12(8)13(17)19)18-10-5-4-7(15)6-9(10)16/h1-6,18H,(H2,17,19)
InChIKeyWJUFZLWUDRVOPD-UHFFFAOYSA-N
MW298.75 g/mol
LogP4.00
Rot. Bonds3

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

2-chloro-6-(2,4-difluoroanilino)benzenecarbothioamide (PubChem CID 62501097) has the molecular formula C13H9ClF2N2S and a molecular weight of 298.75 g/mol. Its IUPAC name is 2-chloro-6-(2,4-difluoroanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-(2,4-difluoroanilino)benzenecarbothioamide
PubChem CID62501097
Molecular FormulaC13H9ClF2N2S
Molecular Weight298.75 g/mol
Exact Mass298.01
IUPAC Name2-chloro-6-(2,4-difluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1Nc1ccc(F)cc1F
InChIInChI=1S/C13H9ClF2N2S/c14-8-2-1-3-11(12(8)13(17)19)18-10-5-4-7(15)6-9(10)16/h1-6,18H,(H2,17,19)
InChIKeyWJUFZLWUDRVOPD-UHFFFAOYSA-N
XLogP4.00
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 54.00
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-chloro-6-(3-chloro-2-fluoroanilino)benzenecarbothioamide
CID 62502117
3-chloro-1-N-(2,4-difluorophenyl)benzene-1,2-diamine
CID 104834051
2-chloro-6-(3-chloro-2-methylanilino)benzenecarbothioamide
CID 62501422
4-(2-chloroanilino)-3-fluorobenzenecarbothioamide
CID 43657796
4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide
CID 43657806
4-(2-bromo-3-chloroanilino)-3-fluorobenzenecarbothioamide
CID 103479633
2-(4-bromo-2-chloroanilino)-6-fluorobenzenecarbothioamide
CID 79513515
2-bromo-6-(4-bromo-2-fluoroanilino)benzenecarbothioamide
CID 114881816
2-chloro-6-(3,5-dimethoxyanilino)benzenecarbothioamide
CID 62501088
2-fluoro-6-(2,4,6-trifluoroanilino)benzenecarbothioamide
CID 79520418
3-(2-carbamothioyl-3-chloroanilino)benzamide
CID 107811431
2-chloro-6-(3-chloro-4-methylanilino)benzenecarbothioamide
CID 62501590

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2,4-difluoroanilino)benzenecarbothioamide?
The IUPAC name of 2-chloro-6-(2,4-difluoroanilino)benzenecarbothioamide (CID 62501097) is 2-chloro-6-(2,4-difluoroanilino)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-(2,4-difluoroanilino)benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-(2,4-difluoroanilino)benzenecarbothioamide is NC(=S)c1c(Cl)cccc1Nc1ccc(F)cc1F.
What is the InChIKey of 2-chloro-6-(2,4-difluoroanilino)benzenecarbothioamide?
The InChIKey is WJUFZLWUDRVOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N2S/c14-8-2-1-3-11(12(8)13(17)19)18-10-5-4-7(15)6-9(10)16/h1-6,18H,(H2,17,19).
What are the key properties of 2-chloro-6-(2,4-difluoroanilino)benzenecarbothioamide?
2-chloro-6-(2,4-difluoroanilino)benzenecarbothioamide has a molecular weight of 298.75 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2,4-difluoroanilino)benzenecarbothioamide is sourced from PubChem (CID 62501097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).