4-(2-bromo-3-chloroanilino)-3-fluorobenzenecarbothioamide

C13H9BrClFN2S — CID 103479633

IUPAC4-(2-bromo-3-chloroanilino)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2cccc(Cl)c2Br)c(F)c1
InChIInChI=1S/C13H9BrClFN2S/c14-12-8(15)2-1-3-11(12)18-10-5-4-7(13(17)19)6-9(10)16/h1-6,18H,(H2,17,19)
InChIKeyOVRSVZDOZZLPGT-UHFFFAOYSA-N
MW359.65 g/mol
LogP4.62
Rot. Bonds3

About 4-(2-bromo-3-chloroanilino)-3-fluorobenzenecarbothioamide

4-(2-bromo-3-chloroanilino)-3-fluorobenzenecarbothioamide (PubChem CID 103479633) has the molecular formula C13H9BrClFN2S and a molecular weight of 359.65 g/mol. Its IUPAC name is 4-(2-bromo-3-chloroanilino)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(2-bromo-3-chloroanilino)-3-fluorobenzenecarbothioamide
PubChem CID103479633
Molecular FormulaC13H9BrClFN2S
Molecular Weight359.65 g/mol
Exact Mass357.93
IUPAC Name4-(2-bromo-3-chloroanilino)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2cccc(Cl)c2Br)c(F)c1
InChIInChI=1S/C13H9BrClFN2S/c14-12-8(15)2-1-3-11(12)18-10-5-4-7(13(17)19)6-9(10)16/h1-6,18H,(H2,17,19)
InChIKeyOVRSVZDOZZLPGT-UHFFFAOYSA-N
XLogP4.62
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.65
LogP ≤ 54.62
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

4-(2-chloroanilino)-3-fluorobenzenecarbothioamide
CID 43657796
4-(2,4-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 43657727
1-N-(2-bromo-3-chlorophenyl)-2-fluorobenzene-1,4-diamine
CID 103477514
4-(2-bromo-3-chloroanilino)-2,3-difluorobenzenecarbothioamide
CID 107935337
4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide
CID 43657806
4-(2,4-dibromoanilino)-3-fluorobenzenecarbothioamide
CID 63519945
4-(2,5-dichloro-4-methylanilino)-3-fluorobenzenecarbothioamide
CID 104727259
4-(2,5-dibromoanilino)-3-fluorobenzenecarbothioamide
CID 63519420
4-(3,5-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 43657752
2-chloro-6-(2,4-difluoroanilino)benzenecarbothioamide
CID 62501097
3-fluoro-4-[2-(trifluoromethyl)anilino]benzenecarbothioamide
CID 43657722
3-bromo-4-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 82804025

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-3-chloroanilino)-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-(2-bromo-3-chloroanilino)-3-fluorobenzenecarbothioamide (CID 103479633) is 4-(2-bromo-3-chloroanilino)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(2-bromo-3-chloroanilino)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(2-bromo-3-chloroanilino)-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(Nc2cccc(Cl)c2Br)c(F)c1.
What is the InChIKey of 4-(2-bromo-3-chloroanilino)-3-fluorobenzenecarbothioamide?
The InChIKey is OVRSVZDOZZLPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFN2S/c14-12-8(15)2-1-3-11(12)18-10-5-4-7(13(17)19)6-9(10)16/h1-6,18H,(H2,17,19).
What are the key properties of 4-(2-bromo-3-chloroanilino)-3-fluorobenzenecarbothioamide?
4-(2-bromo-3-chloroanilino)-3-fluorobenzenecarbothioamide has a molecular weight of 359.65 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-3-chloroanilino)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 103479633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).