3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide

C20H22BrN3O3S — CID 17199186

IUPAC3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide
SMILESCCC(C)NC(=O)c1cccc(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)c1
InChIInChI=1S/C20H22BrN3O3S/c1-4-12(2)22-18(25)13-6-5-7-15(10-13)23-20(28)24-19(26)14-8-9-17(27-3)16(21)11-14/h5-12H,4H2,1-3H3,(H,22,25)(H2,23,24,26,28)
InChIKeyIDYMTKQYTSIEOI-UHFFFAOYSA-N
MW464.39 g/mol
LogP4.11
Rot. Bonds6

About 3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide

3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide (PubChem CID 17199186) has the molecular formula C20H22BrN3O3S and a molecular weight of 464.39 g/mol. Its IUPAC name is 3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide
PubChem CID17199186
Molecular FormulaC20H22BrN3O3S
Molecular Weight464.39 g/mol
Exact Mass463.06
IUPAC Name3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide
SMILESCCC(C)NC(=O)c1cccc(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)c1
InChIInChI=1S/C20H22BrN3O3S/c1-4-12(2)22-18(25)13-6-5-7-15(10-13)23-20(28)24-19(26)14-8-9-17(27-3)16(21)11-14/h5-12H,4H2,1-3H3,(H,22,25)(H2,23,24,26,28)
InChIKeyIDYMTKQYTSIEOI-UHFFFAOYSA-N
XLogP4.11
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide 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

3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17199247
3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 2294763
3-bromo-N-[[4-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17201480
3-bromo-4-(2-methoxyethoxy)-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17197760
3-bromo-4-methoxy-N-[[3-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17223018
3-(acetylcarbamothioylamino)-N-butan-2-ylbenzamide
CID 17199205
3-bromo-N-[(3-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 4939163
N-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1338716
N-butan-2-yl-3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 17199234
3-bromo-N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 1048241
N-butan-2-yl-3-(pentanoylcarbamothioylamino)benzamide
CID 17199208
N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-2-fluorobenzamide
CID 17199235

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide (CID 17199186) is 3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide is CCC(C)NC(=O)c1cccc(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)c1.
What is the InChIKey of 3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide?
The InChIKey is IDYMTKQYTSIEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3S/c1-4-12(2)22-18(25)13-6-5-7-15(10-13)23-20(28)24-19(26)14-8-9-17(27-3)16(21)11-14/h5-12H,4H2,1-3H3,(H,22,25)(H2,23,24,26,28).
What are the key properties of 3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide?
3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide has a molecular weight of 464.39 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 17199186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).