3-bromo-4-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide

C17H23BrN2O3S — CID 4956054

IUPAC3-bromo-4-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)NCC2CCCO2)cc1Br
InChIInChI=1S/C17H23BrN2O3S/c1-2-3-8-23-15-7-6-12(10-14(15)18)16(21)20-17(24)19-11-13-5-4-9-22-13/h6-7,10,13H,2-5,8-9,11H2,1H3,(H2,19,20,21,24)
InChIKeyKKHPAEBDAWALKH-UHFFFAOYSA-N
MW415.35 g/mol
LogP3.41
Rot. Bonds7

About 3-bromo-4-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide

3-bromo-4-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide (PubChem CID 4956054) has the molecular formula C17H23BrN2O3S and a molecular weight of 415.35 g/mol. Its IUPAC name is 3-bromo-4-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
PubChem CID4956054
Molecular FormulaC17H23BrN2O3S
Molecular Weight415.35 g/mol
Exact Mass414.06
IUPAC Name3-bromo-4-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)NCC2CCCO2)cc1Br
InChIInChI=1S/C17H23BrN2O3S/c1-2-3-8-23-15-7-6-12(10-14(15)18)16(21)20-17(24)19-11-13-5-4-9-22-13/h6-7,10,13H,2-5,8-9,11H2,1H3,(H2,19,20,21,24)
InChIKeyKKHPAEBDAWALKH-UHFFFAOYSA-N
XLogP3.41
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.35
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(2-methoxyethoxy)-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17206023
N-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-4-pentoxybenzamide
CID 8714560
3-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 4957060
3-bromo-4-(3-methylbutoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17202687
5-bromo-2-(2-methoxyethoxy)-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 17357529
3-bromo-4-(2-methylpropoxy)-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17206018
4-methoxy-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide
CID 806255
5-bromo-2-butoxy-N-[[2-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17350493
3-bromo-4-(3-methylbutoxy)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17339775
3-bromo-4-butoxy-N-carbamothioylbenzamide
CID 4956263
3-bromo-4-butoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
CID 17230563
3-bromo-4-butoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 17141903

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
The IUPAC name of 3-bromo-4-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide (CID 4956054) is 3-bromo-4-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide.
What is the SMILES notation for 3-bromo-4-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
The canonical SMILES for 3-bromo-4-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide is CCCCOc1ccc(C(=O)NC(=S)NCC2CCCO2)cc1Br.
What is the InChIKey of 3-bromo-4-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
The InChIKey is KKHPAEBDAWALKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O3S/c1-2-3-8-23-15-7-6-12(10-14(15)18)16(21)20-17(24)19-11-13-5-4-9-22-13/h6-7,10,13H,2-5,8-9,11H2,1H3,(H2,19,20,21,24).
What are the key properties of 3-bromo-4-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
3-bromo-4-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide has a molecular weight of 415.35 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide is sourced from PubChem (CID 4956054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).