2-(4-bromo-2-chloroanilino)-6-fluorobenzenecarbothioamide

C13H9BrClFN2S — CID 79513515

IUPAC2-(4-bromo-2-chloroanilino)-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C13H9BrClFN2S/c14-7-4-5-10(8(15)6-7)18-11-3-1-2-9(16)12(11)13(17)19/h1-6,18H,(H2,17,19)
InChIKeyOVVXSELFWRARQP-UHFFFAOYSA-N
MW359.65 g/mol
LogP4.62
Rot. Bonds3

About 2-(4-bromo-2-chloroanilino)-6-fluorobenzenecarbothioamide

2-(4-bromo-2-chloroanilino)-6-fluorobenzenecarbothioamide (PubChem CID 79513515) has the molecular formula C13H9BrClFN2S and a molecular weight of 359.65 g/mol. Its IUPAC name is 2-(4-bromo-2-chloroanilino)-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(4-bromo-2-chloroanilino)-6-fluorobenzenecarbothioamide
PubChem CID79513515
Molecular FormulaC13H9BrClFN2S
Molecular Weight359.65 g/mol
Exact Mass357.93
IUPAC Name2-(4-bromo-2-chloroanilino)-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C13H9BrClFN2S/c14-7-4-5-10(8(15)6-7)18-11-3-1-2-9(16)12(11)13(17)19/h1-6,18H,(H2,17,19)
InChIKeyOVVXSELFWRARQP-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

2-(4-bromo-2-methylanilino)-6-fluorobenzenecarbothioamide
CID 79512650
2-bromo-6-(4-bromo-2-fluoroanilino)benzenecarbothioamide
CID 114881816
2-chloro-6-(2,4-difluoroanilino)benzenecarbothioamide
CID 62501097
4-bromo-2-(2-chloro-4-fluoroanilino)benzenecarbothioamide
CID 114902751
3-bromo-N-(2-carbamothioyl-3-fluorophenyl)-4-chlorobenzamide
CID 107999033
2-fluoro-6-(2,3,5,6-tetrafluoroanilino)benzenecarbothioamide
CID 107644915
2-fluoro-6-(2,4,6-trifluoroanilino)benzenecarbothioamide
CID 79520418
5-bromo-2-(3-fluoro-2-methylanilino)benzenecarbothioamide
CID 114891611
2-(3-chloro-4-methoxyanilino)-6-fluorobenzenecarbothioamide
CID 79513674
2-chloro-6-(3-chloro-2-fluoroanilino)benzenecarbothioamide
CID 62502117
2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 43555873
2-bromo-6-(3,5-dichloro-4-fluoroanilino)benzenecarbothioamide
CID 107574800

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chloroanilino)-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-(4-bromo-2-chloroanilino)-6-fluorobenzenecarbothioamide (CID 79513515) is 2-(4-bromo-2-chloroanilino)-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(4-bromo-2-chloroanilino)-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(4-bromo-2-chloroanilino)-6-fluorobenzenecarbothioamide is NC(=S)c1c(F)cccc1Nc1ccc(Br)cc1Cl.
What is the InChIKey of 2-(4-bromo-2-chloroanilino)-6-fluorobenzenecarbothioamide?
The InChIKey is OVVXSELFWRARQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFN2S/c14-7-4-5-10(8(15)6-7)18-11-3-1-2-9(16)12(11)13(17)19/h1-6,18H,(H2,17,19).
What are the key properties of 2-(4-bromo-2-chloroanilino)-6-fluorobenzenecarbothioamide?
2-(4-bromo-2-chloroanilino)-6-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 2-(4-bromo-2-chloroanilino)-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 79513515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).