5-bromo-2-(3-methylbutoxy)-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide

C23H27BrN2O3S — CID 17113390

IUPAC5-bromo-2-(3-methylbutoxy)-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
SMILESC=C(C)COc1ccccc1NC(=S)NC(=O)c1cc(Br)ccc1OCCC(C)C
InChIInChI=1S/C23H27BrN2O3S/c1-15(2)11-12-28-20-10-9-17(24)13-18(20)22(27)26-23(30)25-19-7-5-6-8-21(19)29-14-16(3)4/h5-10,13,15H,3,11-12,14H2,1-2,4H3,(H2,25,26,27,30)
InChIKeyHMEGAWGGDGZLOQ-UHFFFAOYSA-N
MW491.45 g/mol
LogP5.96
Rot. Bonds9

About 5-bromo-2-(3-methylbutoxy)-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide

5-bromo-2-(3-methylbutoxy)-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17113390) has the molecular formula C23H27BrN2O3S and a molecular weight of 491.45 g/mol. Its IUPAC name is 5-bromo-2-(3-methylbutoxy)-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-(3-methylbutoxy)-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
PubChem CID17113390
Molecular FormulaC23H27BrN2O3S
Molecular Weight491.45 g/mol
Exact Mass490.09
IUPAC Name5-bromo-2-(3-methylbutoxy)-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
SMILESC=C(C)COc1ccccc1NC(=S)NC(=O)c1cc(Br)ccc1OCCC(C)C
InChIInChI=1S/C23H27BrN2O3S/c1-15(2)11-12-28-20-10-9-17(24)13-18(20)22(27)26-23(30)25-19-7-5-6-8-21(19)29-14-16(3)4/h5-10,13,15H,3,11-12,14H2,1-2,4H3,(H2,25,26,27,30)
InChIKeyHMEGAWGGDGZLOQ-UHFFFAOYSA-N
XLogP5.96
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.45
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17113367
5-bromo-2-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074427
5-bromo-2-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17094596
5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17350952
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17351103
2-butoxy-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17113365
N-[(2-ethoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944555
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17350967
5-bromo-2-(2-phenylethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17131629
5-bromo-2-(3-methylbutoxy)-N-(propan-2-ylcarbamothioyl)benzamide
CID 17351056
5-bromo-2-(3-methylbutoxy)-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide
CID 17350992
5-bromo-N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17350998

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-methylbutoxy)-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-(3-methylbutoxy)-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide (CID 17113390) is 5-bromo-2-(3-methylbutoxy)-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-(3-methylbutoxy)-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-(3-methylbutoxy)-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide is C=C(C)COc1ccccc1NC(=S)NC(=O)c1cc(Br)ccc1OCCC(C)C.
What is the InChIKey of 5-bromo-2-(3-methylbutoxy)-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is HMEGAWGGDGZLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O3S/c1-15(2)11-12-28-20-10-9-17(24)13-18(20)22(27)26-23(30)25-19-7-5-6-8-21(19)29-14-16(3)4/h5-10,13,15H,3,11-12,14H2,1-2,4H3,(H2,25,26,27,30).
What are the key properties of 5-bromo-2-(3-methylbutoxy)-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide?
5-bromo-2-(3-methylbutoxy)-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 491.45 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-methylbutoxy)-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17113390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).