2-bromo-4-(2,6-dichloroanilino)benzenecarbothioamide

C13H9BrCl2N2S — CID 107277894

IUPAC2-bromo-4-(2,6-dichloroanilino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2c(Cl)cccc2Cl)cc1Br
InChIInChI=1S/C13H9BrCl2N2S/c14-9-6-7(4-5-8(9)13(17)19)18-12-10(15)2-1-3-11(12)16/h1-6,18H,(H2,17,19)
InChIKeyIDMCYBUFCHEDKQ-UHFFFAOYSA-N
MW376.11 g/mol
LogP5.13
Rot. Bonds3

About 2-bromo-4-(2,6-dichloroanilino)benzenecarbothioamide

2-bromo-4-(2,6-dichloroanilino)benzenecarbothioamide (PubChem CID 107277894) has the molecular formula C13H9BrCl2N2S and a molecular weight of 376.11 g/mol. Its IUPAC name is 2-bromo-4-(2,6-dichloroanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(2,6-dichloroanilino)benzenecarbothioamide
PubChem CID107277894
Molecular FormulaC13H9BrCl2N2S
Molecular Weight376.11 g/mol
Exact Mass373.90
IUPAC Name2-bromo-4-(2,6-dichloroanilino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2c(Cl)cccc2Cl)cc1Br
InChIInChI=1S/C13H9BrCl2N2S/c14-9-6-7(4-5-8(9)13(17)19)18-12-10(15)2-1-3-11(12)16/h1-6,18H,(H2,17,19)
InChIKeyIDMCYBUFCHEDKQ-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-4-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide
CID 107277229
2-bromo-4-(4-bromo-3-fluoroanilino)benzenecarbothioamide
CID 107277888
2-bromo-4-(2-iodoanilino)benzenecarbothioamide
CID 107277329
4-(4-bromo-2,6-dimethylanilino)-2-chlorobenzenecarbothioamide
CID 65499374
4-(4-bromoanilino)-2-chlorobenzenecarbothioamide
CID 62949118
2-bromo-4-(2-tert-butylanilino)benzenecarbothioamide
CID 107277851
2-bromo-4-(2-propan-2-ylanilino)benzenecarbothioamide
CID 107277202
2-bromo-4-(tert-butylamino)benzenecarbothioamide
CID 107277140
2-chloro-4-(3-iodoanilino)benzenecarbothioamide
CID 62948621
2-bromo-4-(quinolin-6-ylamino)benzenecarbothioamide
CID 107277735
4-(3-bromo-4-carbamoylanilino)-2-chlorobenzoic acid
CID 107275398
2-(2,6-dichloroanilino)-5-methylbenzenecarbothioamide
CID 107929067

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,6-dichloroanilino)benzenecarbothioamide?
The IUPAC name of 2-bromo-4-(2,6-dichloroanilino)benzenecarbothioamide (CID 107277894) is 2-bromo-4-(2,6-dichloroanilino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(2,6-dichloroanilino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(2,6-dichloroanilino)benzenecarbothioamide is NC(=S)c1ccc(Nc2c(Cl)cccc2Cl)cc1Br.
What is the InChIKey of 2-bromo-4-(2,6-dichloroanilino)benzenecarbothioamide?
The InChIKey is IDMCYBUFCHEDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrCl2N2S/c14-9-6-7(4-5-8(9)13(17)19)18-12-10(15)2-1-3-11(12)16/h1-6,18H,(H2,17,19).
What are the key properties of 2-bromo-4-(2,6-dichloroanilino)benzenecarbothioamide?
2-bromo-4-(2,6-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-4-(2,6-dichloroanilino)benzenecarbothioamide is sourced from PubChem (CID 107277894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).