2-bromo-6-(3,5-dichloro-4-fluoroanilino)benzenecarbothioamide

C13H8BrCl2FN2S — CID 107574800

IUPAC2-bromo-6-(3,5-dichloro-4-fluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1Nc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C13H8BrCl2FN2S/c14-7-2-1-3-10(11(7)13(18)20)19-6-4-8(15)12(17)9(16)5-6/h1-5,19H,(H2,18,20)
InChIKeyNXNAGBRWHPKTNE-UHFFFAOYSA-N
MW394.10 g/mol
LogP5.27
Rot. Bonds3

About 2-bromo-6-(3,5-dichloro-4-fluoroanilino)benzenecarbothioamide

2-bromo-6-(3,5-dichloro-4-fluoroanilino)benzenecarbothioamide (PubChem CID 107574800) has the molecular formula C13H8BrCl2FN2S and a molecular weight of 394.10 g/mol. Its IUPAC name is 2-bromo-6-(3,5-dichloro-4-fluoroanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-(3,5-dichloro-4-fluoroanilino)benzenecarbothioamide
PubChem CID107574800
Molecular FormulaC13H8BrCl2FN2S
Molecular Weight394.10 g/mol
Exact Mass391.90
IUPAC Name2-bromo-6-(3,5-dichloro-4-fluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1Nc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C13H8BrCl2FN2S/c14-7-2-1-3-10(11(7)13(18)20)19-6-4-8(15)12(17)9(16)5-6/h1-5,19H,(H2,18,20)
InChIKeyNXNAGBRWHPKTNE-UHFFFAOYSA-N
XLogP5.27
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.10
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-(2,3-dichloroanilino)benzenecarbothioamide
CID 114881922
2-bromo-6-(4-bromo-2-fluoroanilino)benzenecarbothioamide
CID 114881816
2-bromo-4-(3,5-dichloro-4-fluoroanilino)-3-fluorobenzenecarbothioamide
CID 107574793
2-bromo-6-(naphthalen-2-ylamino)benzenecarbothioamide
CID 114882260
2-bromo-6-(2-chloro-6-methylanilino)benzenecarbothioamide
CID 114882522
2-bromo-6-(5-fluoro-2-methylanilino)benzenecarbothioamide
CID 114881877
2-bromo-6-(2,6-dichloro-3-methylanilino)benzenecarbothioamide
CID 114881787
2-chloro-6-(3-chloro-2-fluoroanilino)benzenecarbothioamide
CID 62502117
2-(4-bromo-2-chloroanilino)-6-fluorobenzenecarbothioamide
CID 79513515
2-bromo-6-(quinolin-3-ylamino)benzenecarbothioamide
CID 114882344
6-bromo-3-chloro-2-fluorobenzenecarbothioamide
CID 83409721
2-chloro-6-(3-chloro-4-methylanilino)benzenecarbothioamide
CID 62501590

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(3,5-dichloro-4-fluoroanilino)benzenecarbothioamide?
The IUPAC name of 2-bromo-6-(3,5-dichloro-4-fluoroanilino)benzenecarbothioamide (CID 107574800) is 2-bromo-6-(3,5-dichloro-4-fluoroanilino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-(3,5-dichloro-4-fluoroanilino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-(3,5-dichloro-4-fluoroanilino)benzenecarbothioamide is NC(=S)c1c(Br)cccc1Nc1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of 2-bromo-6-(3,5-dichloro-4-fluoroanilino)benzenecarbothioamide?
The InChIKey is NXNAGBRWHPKTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrCl2FN2S/c14-7-2-1-3-10(11(7)13(18)20)19-6-4-8(15)12(17)9(16)5-6/h1-5,19H,(H2,18,20).
What are the key properties of 2-bromo-6-(3,5-dichloro-4-fluoroanilino)benzenecarbothioamide?
2-bromo-6-(3,5-dichloro-4-fluoroanilino)benzenecarbothioamide has a molecular weight of 394.10 g/mol, XLogP of 5.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(3,5-dichloro-4-fluoroanilino)benzenecarbothioamide is sourced from PubChem (CID 107574800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).