4-chloro-2-(2,3,5-trifluoroanilino)benzenecarbothioamide

C13H8ClF3N2S — CID 63093682

IUPAC4-chloro-2-(2,3,5-trifluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1Nc1cc(F)cc(F)c1F
InChIInChI=1S/C13H8ClF3N2S/c14-6-1-2-8(13(18)20)10(3-6)19-11-5-7(15)4-9(16)12(11)17/h1-5,19H,(H2,18,20)
InChIKeyYLSAHRSYJLSTKY-UHFFFAOYSA-N
MW316.74 g/mol
LogP4.14
Rot. Bonds3

About 4-chloro-2-(2,3,5-trifluoroanilino)benzenecarbothioamide

4-chloro-2-(2,3,5-trifluoroanilino)benzenecarbothioamide (PubChem CID 63093682) has the molecular formula C13H8ClF3N2S and a molecular weight of 316.74 g/mol. Its IUPAC name is 4-chloro-2-(2,3,5-trifluoroanilino)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(2,3,5-trifluoroanilino)benzenecarbothioamide
PubChem CID63093682
Molecular FormulaC13H8ClF3N2S
Molecular Weight316.74 g/mol
Exact Mass316.00
IUPAC Name4-chloro-2-(2,3,5-trifluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1Nc1cc(F)cc(F)c1F
InChIInChI=1S/C13H8ClF3N2S/c14-6-1-2-8(13(18)20)10(3-6)19-11-5-7(15)4-9(16)12(11)17/h1-5,19H,(H2,18,20)
InChIKeyYLSAHRSYJLSTKY-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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(2,3,5-trifluoroanilino)benzenecarbothioamide
CID 55119267
4-chloro-2-(3-fluoro-5-methylanilino)benzenecarbothioamide
CID 79050119
4-chloro-2-(4-fluoro-2-methylanilino)benzenecarbothioamide
CID 63518182
4-bromo-2-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 114902784
4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide
CID 63081330
4-(4-chloro-2-fluoroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934681
5-chloro-2-(2,3-difluoroanilino)benzenecarbothioamide
CID 62494029
4-chloro-2-[4-(trifluoromethyl)anilino]benzenecarbothioamide
CID 63519560
4-chloro-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
CID 104727270
2-(2-bromo-6-fluoroanilino)-4-chlorobenzenecarbothioamide
CID 107600580
4-chloro-2-(3,4-dichloroanilino)benzenecarbothioamide
CID 55222534
4-(5-chloro-2-methoxyanilino)-2,3-difluorobenzenecarbothioamide
CID 107934397

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,3,5-trifluoroanilino)benzenecarbothioamide?
The IUPAC name of 4-chloro-2-(2,3,5-trifluoroanilino)benzenecarbothioamide (CID 63093682) is 4-chloro-2-(2,3,5-trifluoroanilino)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(2,3,5-trifluoroanilino)benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(2,3,5-trifluoroanilino)benzenecarbothioamide is NC(=S)c1ccc(Cl)cc1Nc1cc(F)cc(F)c1F.
What is the InChIKey of 4-chloro-2-(2,3,5-trifluoroanilino)benzenecarbothioamide?
The InChIKey is YLSAHRSYJLSTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2S/c14-6-1-2-8(13(18)20)10(3-6)19-11-5-7(15)4-9(16)12(11)17/h1-5,19H,(H2,18,20).
What are the key properties of 4-chloro-2-(2,3,5-trifluoroanilino)benzenecarbothioamide?
4-chloro-2-(2,3,5-trifluoroanilino)benzenecarbothioamide 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-chloro-2-(2,3,5-trifluoroanilino)benzenecarbothioamide is sourced from PubChem (CID 63093682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).