3-bromo-4-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide

C15H23BrN2S — CID 82804039

IUPAC3-bromo-4-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide
SMILESCCC(CC)CN(CC)c1ccc(C(N)=S)cc1Br
InChIInChI=1S/C15H23BrN2S/c1-4-11(5-2)10-18(6-3)14-8-7-12(15(17)19)9-13(14)16/h7-9,11H,4-6,10H2,1-3H3,(H2,17,19)
InChIKeyNAJSFZJOZZFPQG-UHFFFAOYSA-N
MW343.33 g/mol
LogP4.35
Rot. Bonds7

About 3-bromo-4-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide

3-bromo-4-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide (PubChem CID 82804039) has the molecular formula C15H23BrN2S and a molecular weight of 343.33 g/mol. Its IUPAC name is 3-bromo-4-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide
PubChem CID82804039
Molecular FormulaC15H23BrN2S
Molecular Weight343.33 g/mol
Exact Mass342.08
IUPAC Name3-bromo-4-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide
SMILESCCC(CC)CN(CC)c1ccc(C(N)=S)cc1Br
InChIInChI=1S/C15H23BrN2S/c1-4-11(5-2)10-18(6-3)14-8-7-12(15(17)19)9-13(14)16/h7-9,11H,4-6,10H2,1-3H3,(H2,17,19)
InChIKeyNAJSFZJOZZFPQG-UHFFFAOYSA-N
XLogP4.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-4-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-bromo-4-[ethyl(2-ethylbutyl)amino]phenyl]ethanol
CID 63541259
2-[ethyl(2-ethylbutyl)amino]-5-methylbenzenecarbothioamide
CID 107928650
3-bromo-4-[ethyl(2-ethylbutyl)amino]benzaldehyde
CID 114062178
3-(2-bromo-4-carbamoyl-N-ethylanilino)-2-methylpropanoic acid
CID 82798469
2-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide
CID 61437567
3-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid
CID 82800459
1-[3-bromo-4-[ethyl(2-methylpropyl)amino]phenyl]ethanone
CID 55132067
4-[ethyl(2-ethylbutyl)amino]-2-fluorobenzenecarbothioamide
CID 115368029
methyl 3-amino-4-[ethyl(2-ethylbutyl)amino]benzoate
CID 61437988
3-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide
CID 82804546
3-carbamothioyl-N-ethyl-N-(2-ethylbutyl)benzamide
CID 61437810
3-bromo-4-[cyclopropyl(3-methylbutyl)amino]benzenecarbothioamide
CID 82804547

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide?
The IUPAC name of 3-bromo-4-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide (CID 82804039) is 3-bromo-4-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide is CCC(CC)CN(CC)c1ccc(C(N)=S)cc1Br.
What is the InChIKey of 3-bromo-4-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide?
The InChIKey is NAJSFZJOZZFPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2S/c1-4-11(5-2)10-18(6-3)14-8-7-12(15(17)19)9-13(14)16/h7-9,11H,4-6,10H2,1-3H3,(H2,17,19).
What are the key properties of 3-bromo-4-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide?
3-bromo-4-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide has a molecular weight of 343.33 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide is sourced from PubChem (CID 82804039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).