5-bromo-2-butoxy-N-[[2-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide

C24H28BrN3O4S — CID 17350493

IUPAC5-bromo-2-butoxy-N-[[2-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(=O)NCC1CCCO1
InChIInChI=1S/C24H28BrN3O4S/c1-2-3-12-32-21-11-10-16(25)14-19(21)23(30)28-24(33)27-20-9-5-4-8-18(20)22(29)26-15-17-7-6-13-31-17/h4-5,8-11,14,17H,2-3,6-7,12-13,15H2,1H3,(H,26,29)(H2,27,28,30,33)
InChIKeyNGPLKRUYKJDUJU-UHFFFAOYSA-N
MW534.48 g/mol
LogP4.66
Rot. Bonds9

About 5-bromo-2-butoxy-N-[[2-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide

5-bromo-2-butoxy-N-[[2-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 17350493) has the molecular formula C24H28BrN3O4S and a molecular weight of 534.48 g/mol. Its IUPAC name is 5-bromo-2-butoxy-N-[[2-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-butoxy-N-[[2-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
PubChem CID17350493
Molecular FormulaC24H28BrN3O4S
Molecular Weight534.48 g/mol
Exact Mass533.10
IUPAC Name5-bromo-2-butoxy-N-[[2-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(=O)NCC1CCCO1
InChIInChI=1S/C24H28BrN3O4S/c1-2-3-12-32-21-11-10-16(25)14-19(21)23(30)28-24(33)27-20-9-5-4-8-18(20)22(29)26-15-17-7-6-13-31-17/h4-5,8-11,14,17H,2-3,6-7,12-13,15H2,1H3,(H,26,29)(H2,27,28,30,33)
InChIKeyNGPLKRUYKJDUJU-UHFFFAOYSA-N
XLogP4.66
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.48
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-(oxolan-2-ylmethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 4948794
2-[(3-butoxybenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4957114
5-bromo-2-(2-methoxyethoxy)-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 17357529
5-bromo-2-butoxy-N-[[2-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17350516
5-bromo-2-butoxy-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17350455
5-bromo-2-butoxy-N-[(2-carbamoylphenyl)carbamothioyl]benzamide
CID 17350375
N-[[(2S)-oxolan-2-yl]methyl]-2-[(2-pentoxybenzoyl)amino]benzamide
CID 9232358
5-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357629
5-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 17352057
2-[(2-chlorobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4935508
5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2-propoxybenzamide
CID 17352140
5-bromo-2-hexoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17142035

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butoxy-N-[[2-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-butoxy-N-[[2-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide (CID 17350493) is 5-bromo-2-butoxy-N-[[2-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-butoxy-N-[[2-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-butoxy-N-[[2-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide is CCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(=O)NCC1CCCO1.
What is the InChIKey of 5-bromo-2-butoxy-N-[[2-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is NGPLKRUYKJDUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O4S/c1-2-3-12-32-21-11-10-16(25)14-19(21)23(30)28-24(33)27-20-9-5-4-8-18(20)22(29)26-15-17-7-6-13-31-17/h4-5,8-11,14,17H,2-3,6-7,12-13,15H2,1H3,(H,26,29)(H2,27,28,30,33).
What are the key properties of 5-bromo-2-butoxy-N-[[2-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide?
5-bromo-2-butoxy-N-[[2-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 534.48 g/mol, XLogP of 4.66, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butoxy-N-[[2-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17350493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).