5-chloro-2-(2,3-difluoroanilino)benzenecarbothioamide

C13H9ClF2N2S — CID 62494029

IUPAC5-chloro-2-(2,3-difluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1Nc1cccc(F)c1F
InChIInChI=1S/C13H9ClF2N2S/c14-7-4-5-10(8(6-7)13(17)19)18-11-3-1-2-9(15)12(11)16/h1-6,18H,(H2,17,19)
InChIKeyFWVJBJKNBQCBSW-UHFFFAOYSA-N
MW298.75 g/mol
LogP4.00
Rot. Bonds3

About 5-chloro-2-(2,3-difluoroanilino)benzenecarbothioamide

5-chloro-2-(2,3-difluoroanilino)benzenecarbothioamide (PubChem CID 62494029) has the molecular formula C13H9ClF2N2S and a molecular weight of 298.75 g/mol. Its IUPAC name is 5-chloro-2-(2,3-difluoroanilino)benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-(2,3-difluoroanilino)benzenecarbothioamide
PubChem CID62494029
Molecular FormulaC13H9ClF2N2S
Molecular Weight298.75 g/mol
Exact Mass298.01
IUPAC Name5-chloro-2-(2,3-difluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1Nc1cccc(F)c1F
InChIInChI=1S/C13H9ClF2N2S/c14-7-4-5-10(8(6-7)13(17)19)18-11-3-1-2-9(15)12(11)16/h1-6,18H,(H2,17,19)
InChIKeyFWVJBJKNBQCBSW-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

5-chloro-2-(2,3-dichloroanilino)benzenecarbothioamide
CID 63518190
5-chloro-2-(2-chloroanilino)benzenecarbothioamide
CID 55223289
4-(4-chloro-2-fluoroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934681
5-chloro-2-(2-fluoro-4-methylanilino)benzenecarbothioamide
CID 63518880
5-chloro-2-(2-fluoro-5-methylanilino)benzenecarbothioamide
CID 55224997
2-(2-bromo-4-fluoroanilino)-5-chlorobenzenecarbothioamide
CID 63519582
5-chloro-2-(2,6-dimethylanilino)benzenecarbothioamide
CID 63518350
5-chloro-2-(5-fluoro-2-methylanilino)benzenecarbothioamide
CID 63519745
4-(3-chloroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934419
4-chloro-2-(2,3,5-trifluoroanilino)benzenecarbothioamide
CID 63093682
5-chloro-2-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide
CID 79044071
5-bromo-2-(3-fluoro-2-methylanilino)benzenecarbothioamide
CID 114891611

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2,3-difluoroanilino)benzenecarbothioamide?
The IUPAC name of 5-chloro-2-(2,3-difluoroanilino)benzenecarbothioamide (CID 62494029) is 5-chloro-2-(2,3-difluoroanilino)benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-(2,3-difluoroanilino)benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-(2,3-difluoroanilino)benzenecarbothioamide is NC(=S)c1cc(Cl)ccc1Nc1cccc(F)c1F.
What is the InChIKey of 5-chloro-2-(2,3-difluoroanilino)benzenecarbothioamide?
The InChIKey is FWVJBJKNBQCBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N2S/c14-7-4-5-10(8(6-7)13(17)19)18-11-3-1-2-9(15)12(11)16/h1-6,18H,(H2,17,19).
What are the key properties of 5-chloro-2-(2,3-difluoroanilino)benzenecarbothioamide?
5-chloro-2-(2,3-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 5-chloro-2-(2,3-difluoroanilino)benzenecarbothioamide is sourced from PubChem (CID 62494029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).