2-bromo-6-(2,3-dichloroanilino)benzenecarbothioamide

C13H9BrCl2N2S — CID 114881922

IUPAC2-bromo-6-(2,3-dichloroanilino)benzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1Nc1cccc(Cl)c1Cl
InChIInChI=1S/C13H9BrCl2N2S/c14-7-3-1-5-9(11(7)13(17)19)18-10-6-2-4-8(15)12(10)16/h1-6,18H,(H2,17,19)
InChIKeyGVDPTESUOBCSFJ-UHFFFAOYSA-N
MW376.11 g/mol
LogP5.13
Rot. Bonds3

About 2-bromo-6-(2,3-dichloroanilino)benzenecarbothioamide

2-bromo-6-(2,3-dichloroanilino)benzenecarbothioamide (PubChem CID 114881922) has the molecular formula C13H9BrCl2N2S and a molecular weight of 376.11 g/mol. Its IUPAC name is 2-bromo-6-(2,3-dichloroanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-(2,3-dichloroanilino)benzenecarbothioamide
PubChem CID114881922
Molecular FormulaC13H9BrCl2N2S
Molecular Weight376.11 g/mol
Exact Mass373.90
IUPAC Name2-bromo-6-(2,3-dichloroanilino)benzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1Nc1cccc(Cl)c1Cl
InChIInChI=1S/C13H9BrCl2N2S/c14-7-3-1-5-9(11(7)13(17)19)18-10-6-2-4-8(15)12(10)16/h1-6,18H,(H2,17,19)
InChIKeyGVDPTESUOBCSFJ-UHFFFAOYSA-N
XLogP5.13
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.11
LogP ≤ 55.13
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-bromo-6-(2-chloro-6-methylanilino)benzenecarbothioamide
CID 114882522
2-bromo-6-(2,6-dichloro-3-methylanilino)benzenecarbothioamide
CID 114881787
2-bromo-6-(3,5-dichloro-4-fluoroanilino)benzenecarbothioamide
CID 107574800
2-bromo-4-(2,3-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 107534627
2-bromo-6-(4-bromo-2-fluoroanilino)benzenecarbothioamide
CID 114881816
2-chloro-6-(3-chloro-2-methylanilino)benzenecarbothioamide
CID 62501422
2-chloro-6-(3-chloro-2-fluoroanilino)benzenecarbothioamide
CID 62502117
5-chloro-2-(2,3-dichloroanilino)benzenecarbothioamide
CID 63518190
2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzenecarbothioamide
CID 103414359
2-bromo-6-[(2-chloro-6-methoxyphenyl)methylamino]benzenecarbothioamide
CID 103292612
2-bromo-6-(5-fluoro-2-methylanilino)benzenecarbothioamide
CID 114881877
2-bromo-6-(naphthalen-2-ylamino)benzenecarbothioamide
CID 114882260

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2,3-dichloroanilino)benzenecarbothioamide?
The IUPAC name of 2-bromo-6-(2,3-dichloroanilino)benzenecarbothioamide (CID 114881922) is 2-bromo-6-(2,3-dichloroanilino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-(2,3-dichloroanilino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-(2,3-dichloroanilino)benzenecarbothioamide is NC(=S)c1c(Br)cccc1Nc1cccc(Cl)c1Cl.
What is the InChIKey of 2-bromo-6-(2,3-dichloroanilino)benzenecarbothioamide?
The InChIKey is GVDPTESUOBCSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrCl2N2S/c14-7-3-1-5-9(11(7)13(17)19)18-10-6-2-4-8(15)12(10)16/h1-6,18H,(H2,17,19).
What are the key properties of 2-bromo-6-(2,3-dichloroanilino)benzenecarbothioamide?
2-bromo-6-(2,3-dichloroanilino)benzenecarbothioamide has a molecular weight of 376.11 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(2,3-dichloroanilino)benzenecarbothioamide is sourced from PubChem (CID 114881922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).