3-bromo-N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide

C17H25BrN2O2S — CID 17137495

IUPAC3-bromo-N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide
SMILESCCC(C)NC(=S)NC(=O)c1ccc(OCCC(C)C)c(Br)c1
InChIInChI=1S/C17H25BrN2O2S/c1-5-12(4)19-17(23)20-16(21)13-6-7-15(14(18)10-13)22-9-8-11(2)3/h6-7,10-12H,5,8-9H2,1-4H3,(H2,19,20,21,23)
InChIKeyJGCAVAWYYPTFHT-UHFFFAOYSA-N
MW401.37 g/mol
LogP4.28
Rot. Bonds7

About 3-bromo-N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide

3-bromo-N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide (PubChem CID 17137495) has the molecular formula C17H25BrN2O2S and a molecular weight of 401.37 g/mol. Its IUPAC name is 3-bromo-N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide
PubChem CID17137495
Molecular FormulaC17H25BrN2O2S
Molecular Weight401.37 g/mol
Exact Mass400.08
IUPAC Name3-bromo-N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide
SMILESCCC(C)NC(=S)NC(=O)c1ccc(OCCC(C)C)c(Br)c1
InChIInChI=1S/C17H25BrN2O2S/c1-5-12(4)19-17(23)20-16(21)13-6-7-15(14(18)10-13)22-9-8-11(2)3/h6-7,10-12H,5,8-9H2,1-4H3,(H2,19,20,21,23)
InChIKeyJGCAVAWYYPTFHT-UHFFFAOYSA-N
XLogP4.28
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide 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-(cyclopentylcarbamothioyl)-4-(3-methylbutoxy)benzamide
CID 17339762
N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide
CID 17137482
3-bromo-N-[[(4-methylbenzoyl)amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339796
3-bromo-4-hexoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4959974
3-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-4-(2-methylpropoxy)benzamide
CID 17162185
3-bromo-N-[(5-chloro-2-methylphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339735
3-bromo-4-(3-methylbutoxy)-N-(4-methylpiperidine-1-carbothioyl)benzamide
CID 17339658
3-bromo-4-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131089
3-bromo-4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17339861
3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17199247
3-bromo-4-(3-methylbutoxy)-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17339613
3-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17219321

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide?
The IUPAC name of 3-bromo-N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide (CID 17137495) is 3-bromo-N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide.
What is the SMILES notation for 3-bromo-N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide?
The canonical SMILES for 3-bromo-N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide is CCC(C)NC(=S)NC(=O)c1ccc(OCCC(C)C)c(Br)c1.
What is the InChIKey of 3-bromo-N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide?
The InChIKey is JGCAVAWYYPTFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O2S/c1-5-12(4)19-17(23)20-16(21)13-6-7-15(14(18)10-13)22-9-8-11(2)3/h6-7,10-12H,5,8-9H2,1-4H3,(H2,19,20,21,23).
What are the key properties of 3-bromo-N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide?
3-bromo-N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide has a molecular weight of 401.37 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17137495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).