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

C25H30BrN3O4S — CID 17202687

IUPAC3-bromo-4-(3-methylbutoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)NCC3CCCO3)c2)cc1Br
InChIInChI=1S/C25H30BrN3O4S/c1-16(2)10-12-33-22-9-8-18(14-21(22)26)24(31)29-25(34)28-19-6-3-5-17(13-19)23(30)27-15-20-7-4-11-32-20/h3,5-6,8-9,13-14,16,20H,4,7,10-12,15H2,1-2H3,(H,27,30)(H2,28,29,31,34)
InChIKeyCWQOBZNQPRRWHC-UHFFFAOYSA-N
MW548.50 g/mol
LogP4.91
Rot. Bonds9

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

3-bromo-4-(3-methylbutoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 17202687) has the molecular formula C25H30BrN3O4S and a molecular weight of 548.50 g/mol. Its IUPAC name is 3-bromo-4-(3-methylbutoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-(3-methylbutoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
PubChem CID17202687
Molecular FormulaC25H30BrN3O4S
Molecular Weight548.50 g/mol
Exact Mass547.11
IUPAC Name3-bromo-4-(3-methylbutoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)NCC3CCCO3)c2)cc1Br
InChIInChI=1S/C25H30BrN3O4S/c1-16(2)10-12-33-22-9-8-18(14-21(22)26)24(31)29-25(34)28-19-6-3-5-17(13-19)23(30)27-15-20-7-4-11-32-20/h3,5-6,8-9,13-14,16,20H,4,7,10-12,15H2,1-2H3,(H,27,30)(H2,28,29,31,34)
InChIKeyCWQOBZNQPRRWHC-UHFFFAOYSA-N
XLogP4.91
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.50
LogP ≤ 54.91
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-(2-methylpropoxy)-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17206018
3-bromo-4-(2-methylpropoxy)-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17202376
3-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17219321
3-bromo-4-(3-methylbutoxy)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17339775
3-[(4-bromobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 54791780
N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide
CID 43887161
3-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17197282
N-(oxolan-2-ylmethyl)-3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17202673
N-(oxolan-2-ylmethyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17202715
3-[(4-methoxybenzoyl)carbamothioylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42580174
3-[(4-methylbenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17202627

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-methylbutoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-(3-methylbutoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide (CID 17202687) is 3-bromo-4-(3-methylbutoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-(3-methylbutoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-(3-methylbutoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide is CC(C)CCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)NCC3CCCO3)c2)cc1Br.
What is the InChIKey of 3-bromo-4-(3-methylbutoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is CWQOBZNQPRRWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN3O4S/c1-16(2)10-12-33-22-9-8-18(14-21(22)26)24(31)29-25(34)28-19-6-3-5-17(13-19)23(30)27-15-20-7-4-11-32-20/h3,5-6,8-9,13-14,16,20H,4,7,10-12,15H2,1-2H3,(H,27,30)(H2,28,29,31,34).
What are the key properties of 3-bromo-4-(3-methylbutoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide?
3-bromo-4-(3-methylbutoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 548.50 g/mol, XLogP of 4.91, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-methylbutoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17202687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).