2-(2,6-dichloro-4-fluoroanilino)benzenecarbothioamide

C13H9Cl2FN2S — CID 83078436

IUPAC2-(2,6-dichloro-4-fluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1ccccc1Nc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C13H9Cl2FN2S/c14-9-5-7(16)6-10(15)12(9)18-11-4-2-1-3-8(11)13(17)19/h1-6,18H,(H2,17,19)
InChIKeyBRQZYTLUISWDJW-UHFFFAOYSA-N
MW315.20 g/mol
LogP4.51
Rot. Bonds3

About 2-(2,6-dichloro-4-fluoroanilino)benzenecarbothioamide

2-(2,6-dichloro-4-fluoroanilino)benzenecarbothioamide (PubChem CID 83078436) has the molecular formula C13H9Cl2FN2S and a molecular weight of 315.20 g/mol. Its IUPAC name is 2-(2,6-dichloro-4-fluoroanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-(2,6-dichloro-4-fluoroanilino)benzenecarbothioamide
PubChem CID83078436
Molecular FormulaC13H9Cl2FN2S
Molecular Weight315.20 g/mol
Exact Mass313.98
IUPAC Name2-(2,6-dichloro-4-fluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1ccccc1Nc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C13H9Cl2FN2S/c14-9-5-7(16)6-10(15)12(9)18-11-4-2-1-3-8(11)13(17)19/h1-6,18H,(H2,17,19)
InChIKeyBRQZYTLUISWDJW-UHFFFAOYSA-N
XLogP4.51
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 54.51
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-(2-chloroanilino)benzenecarbothioamide
CID 28601867
2-(2,3,5-trifluoroanilino)benzenecarbothioamide
CID 55119267
3-(2-chloro-4,6-difluoroanilino)pyridine-4-carbothioamide
CID 83087296
2-bromo-4-(2-chloro-4,6-difluoroanilino)-3-fluorobenzenecarbothioamide
CID 107535334
2-[2-chloro-4-(trifluoromethyl)anilino]benzenecarbothioamide
CID 63669302
2-(2,6-dibromoanilino)benzenecarbothioamide
CID 107600507
2-(3-chloro-2-methylanilino)benzenecarbothioamide
CID 29053926
4-(2-chloro-4,6-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 83087566
2-(2,6-dichloroanilino)-5-methylbenzenecarbothioamide
CID 107929067
2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 43555873
2-chlorobenzenecarbothioamide
CID 139147259
5-chloro-2-(2-chloroanilino)benzenecarbothioamide
CID 55223289

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloro-4-fluoroanilino)benzenecarbothioamide?
The IUPAC name of 2-(2,6-dichloro-4-fluoroanilino)benzenecarbothioamide (CID 83078436) is 2-(2,6-dichloro-4-fluoroanilino)benzenecarbothioamide.
What is the SMILES notation for 2-(2,6-dichloro-4-fluoroanilino)benzenecarbothioamide?
The canonical SMILES for 2-(2,6-dichloro-4-fluoroanilino)benzenecarbothioamide is NC(=S)c1ccccc1Nc1c(Cl)cc(F)cc1Cl.
What is the InChIKey of 2-(2,6-dichloro-4-fluoroanilino)benzenecarbothioamide?
The InChIKey is BRQZYTLUISWDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2FN2S/c14-9-5-7(16)6-10(15)12(9)18-11-4-2-1-3-8(11)13(17)19/h1-6,18H,(H2,17,19).
What are the key properties of 2-(2,6-dichloro-4-fluoroanilino)benzenecarbothioamide?
2-(2,6-dichloro-4-fluoroanilino)benzenecarbothioamide has a molecular weight of 315.20 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloro-4-fluoroanilino)benzenecarbothioamide is sourced from PubChem (CID 83078436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).