3-bromo-4-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide

C15H13BrCl2N2S — CID 82786388

IUPAC3-bromo-4-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide
SMILESCC(Nc1ccc(C(N)=S)cc1Br)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H13BrCl2N2S/c1-8(11-4-3-10(17)7-13(11)18)20-14-5-2-9(15(19)21)6-12(14)16/h2-8,20H,1H3,(H2,19,21)
InChIKeyBUTXPQWSCLJIHE-UHFFFAOYSA-N
MW404.16 g/mol
LogP5.56
Rot. Bonds4

About 3-bromo-4-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide

3-bromo-4-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide (PubChem CID 82786388) has the molecular formula C15H13BrCl2N2S and a molecular weight of 404.16 g/mol. Its IUPAC name is 3-bromo-4-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide
PubChem CID82786388
Molecular FormulaC15H13BrCl2N2S
Molecular Weight404.16 g/mol
Exact Mass401.94
IUPAC Name3-bromo-4-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide
SMILESCC(Nc1ccc(C(N)=S)cc1Br)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H13BrCl2N2S/c1-8(11-4-3-10(17)7-13(11)18)20-14-5-2-9(15(19)21)6-12(14)16/h2-8,20H,1H3,(H2,19,21)
InChIKeyBUTXPQWSCLJIHE-UHFFFAOYSA-N
XLogP5.56
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.16
LogP ≤ 55.56
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-dibromo-N-[1-(2,4-dichlorophenyl)ethyl]aniline
CID 43683199
4-bromo-2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]aniline
CID 43347271
2-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide
CID 43102436
3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide
CID 82805024
2-[1-(2,4-dichlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide
CID 63674541
3-bromo-4-[1-(4-methylphenyl)ethylamino]benzenecarbothioamide
CID 82804341
2-[1-(2,4-dichlorophenyl)ethylamino]-4-methylbenzenecarbothioamide
CID 63520103
2-[1-(2,4-dichlorophenyl)ethylamino]-6-fluorobenzenecarbothioamide
CID 79517110
4-[1-(2,4-dichlorophenyl)ethylamino]-2-methylbenzenecarbothioamide
CID 81267977
3-[1-(4-bromo-2-chlorophenyl)ethylamino]-4-fluorobenzamide
CID 82778357
2-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-5-methylaniline
CID 82761651
3-bromo-4-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 82804025

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide?
The IUPAC name of 3-bromo-4-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide (CID 82786388) is 3-bromo-4-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide is CC(Nc1ccc(C(N)=S)cc1Br)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-bromo-4-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide?
The InChIKey is BUTXPQWSCLJIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrCl2N2S/c1-8(11-4-3-10(17)7-13(11)18)20-14-5-2-9(15(19)21)6-12(14)16/h2-8,20H,1H3,(H2,19,21).
What are the key properties of 3-bromo-4-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide?
3-bromo-4-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide has a molecular weight of 404.16 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 82786388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).