3-bromo-4-(2-methylpropoxy)-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide

C24H28BrN3O4S — CID 17206018

IUPAC3-bromo-4-(2-methylpropoxy)-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)NCC3CCCO3)cc2)cc1Br
InChIInChI=1S/C24H28BrN3O4S/c1-15(2)14-32-21-10-7-17(12-20(21)25)23(30)28-24(33)27-18-8-5-16(6-9-18)22(29)26-13-19-4-3-11-31-19/h5-10,12,15,19H,3-4,11,13-14H2,1-2H3,(H,26,29)(H2,27,28,30,33)
InChIKeyDAFAGDKHXBTVPY-UHFFFAOYSA-N
MW534.48 g/mol
LogP4.52
Rot. Bonds8

About 3-bromo-4-(2-methylpropoxy)-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide

3-bromo-4-(2-methylpropoxy)-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 17206018) has the molecular formula C24H28BrN3O4S and a molecular weight of 534.48 g/mol. Its IUPAC name is 3-bromo-4-(2-methylpropoxy)-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-(2-methylpropoxy)-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
PubChem CID17206018
Molecular FormulaC24H28BrN3O4S
Molecular Weight534.48 g/mol
Exact Mass533.10
IUPAC Name3-bromo-4-(2-methylpropoxy)-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)NCC3CCCO3)cc2)cc1Br
InChIInChI=1S/C24H28BrN3O4S/c1-15(2)14-32-21-10-7-17(12-20(21)25)23(30)28-24(33)27-18-8-5-16(6-9-18)22(29)26-13-19-4-3-11-31-19/h5-10,12,15,19H,3-4,11,13-14H2,1-2H3,(H,26,29)(H2,27,28,30,33)
InChIKeyDAFAGDKHXBTVPY-UHFFFAOYSA-N
XLogP4.52
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.48
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
3-bromo-4-(3-methylbutoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17202687
3-bromo-4-(2-methylpropoxy)-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17202376
3-bromo-N-[[4-(ethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17234544
3-bromo-4-(3-methylbutoxy)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17339775
methyl 4-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17352230
3-bromo-4-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 4956054
3-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 43887006
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17197162
3-ethoxy-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17206006
4-(acetylcarbamothioylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 42427582
3-[(4-bromobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 54791780

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-methylpropoxy)-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-(2-methylpropoxy)-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide (CID 17206018) is 3-bromo-4-(2-methylpropoxy)-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-(2-methylpropoxy)-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-(2-methylpropoxy)-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide is CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)NCC3CCCO3)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-(2-methylpropoxy)-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is DAFAGDKHXBTVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O4S/c1-15(2)14-32-21-10-7-17(12-20(21)25)23(30)28-24(33)27-18-8-5-16(6-9-18)22(29)26-13-19-4-3-11-31-19/h5-10,12,15,19H,3-4,11,13-14H2,1-2H3,(H,26,29)(H2,27,28,30,33).
What are the key properties of 3-bromo-4-(2-methylpropoxy)-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide?
3-bromo-4-(2-methylpropoxy)-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 534.48 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-methylpropoxy)-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17206018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).