4-(4-chloro-3-fluoroanilino)-2,3-difluorobenzenecarbothioamide

C13H8ClF3N2S — CID 107934675

IUPAC4-(4-chloro-3-fluoroanilino)-2,3-difluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccc(Cl)c(F)c2)c(F)c1F
InChIInChI=1S/C13H8ClF3N2S/c14-8-3-1-6(5-9(8)15)19-10-4-2-7(13(18)20)11(16)12(10)17/h1-5,19H,(H2,18,20)
InChIKeyUWTJTAKRENMCAL-UHFFFAOYSA-N
MW316.74 g/mol
LogP4.14
Rot. Bonds3

About 4-(4-chloro-3-fluoroanilino)-2,3-difluorobenzenecarbothioamide

4-(4-chloro-3-fluoroanilino)-2,3-difluorobenzenecarbothioamide (PubChem CID 107934675) has the molecular formula C13H8ClF3N2S and a molecular weight of 316.74 g/mol. Its IUPAC name is 4-(4-chloro-3-fluoroanilino)-2,3-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(4-chloro-3-fluoroanilino)-2,3-difluorobenzenecarbothioamide
PubChem CID107934675
Molecular FormulaC13H8ClF3N2S
Molecular Weight316.74 g/mol
Exact Mass316.00
IUPAC Name4-(4-chloro-3-fluoroanilino)-2,3-difluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccc(Cl)c(F)c2)c(F)c1F
InChIInChI=1S/C13H8ClF3N2S/c14-8-3-1-6(5-9(8)15)19-10-4-2-7(13(18)20)11(16)12(10)17/h1-5,19H,(H2,18,20)
InChIKeyUWTJTAKRENMCAL-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-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 55152060
4-bromo-2-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 114902919
3-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 63520651
4-(3-chloroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934419
4-(4-chloro-2-fluoroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934681
4-(2-chloro-4-iodoanilino)-2-fluorobenzenecarbothioamide
CID 107606762
4-(2-chloro-5-methylanilino)-2-fluorobenzenecarbothioamide
CID 107635562
4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide
CID 63081330
4-(2,3-dihydro-1H-inden-5-ylamino)-2,3-difluorobenzenecarbothioamide
CID 107934396
4-(3,5-dimethylanilino)-2,3-difluorobenzenecarbothioamide
CID 107934438
2-chloro-4-(2-fluoroanilino)benzenecarbothioamide
CID 55152057
4-chloro-2-(3,4-dichloroanilino)benzenecarbothioamide
CID 55222534

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-fluoroanilino)-2,3-difluorobenzenecarbothioamide?
The IUPAC name of 4-(4-chloro-3-fluoroanilino)-2,3-difluorobenzenecarbothioamide (CID 107934675) is 4-(4-chloro-3-fluoroanilino)-2,3-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-(4-chloro-3-fluoroanilino)-2,3-difluorobenzenecarbothioamide?
The canonical SMILES for 4-(4-chloro-3-fluoroanilino)-2,3-difluorobenzenecarbothioamide is NC(=S)c1ccc(Nc2ccc(Cl)c(F)c2)c(F)c1F.
What is the InChIKey of 4-(4-chloro-3-fluoroanilino)-2,3-difluorobenzenecarbothioamide?
The InChIKey is UWTJTAKRENMCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2S/c14-8-3-1-6(5-9(8)15)19-10-4-2-7(13(18)20)11(16)12(10)17/h1-5,19H,(H2,18,20).
What are the key properties of 4-(4-chloro-3-fluoroanilino)-2,3-difluorobenzenecarbothioamide?
4-(4-chloro-3-fluoroanilino)-2,3-difluorobenzenecarbothioamide 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-(4-chloro-3-fluoroanilino)-2,3-difluorobenzenecarbothioamide is sourced from PubChem (CID 107934675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).