3-bromo-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide

C26H25BrN2O3S — CID 17113403

IUPAC3-bromo-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESC=C(C)COc1ccccc1NC(=S)NC(=O)c1ccc(OCCc2ccccc2)c(Br)c1
InChIInChI=1S/C26H25BrN2O3S/c1-18(2)17-32-24-11-7-6-10-22(24)28-26(33)29-25(30)20-12-13-23(21(27)16-20)31-15-14-19-8-4-3-5-9-19/h3-13,16H,1,14-15,17H2,2H3,(H2,28,29,30,33)
InChIKeyVEKZMWHHPULHPQ-UHFFFAOYSA-N
MW525.47 g/mol
LogP6.15
Rot. Bonds9

About 3-bromo-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide

3-bromo-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide (PubChem CID 17113403) has the molecular formula C26H25BrN2O3S and a molecular weight of 525.47 g/mol. Its IUPAC name is 3-bromo-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
PubChem CID17113403
Molecular FormulaC26H25BrN2O3S
Molecular Weight525.47 g/mol
Exact Mass524.08
IUPAC Name3-bromo-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESC=C(C)COc1ccccc1NC(=S)NC(=O)c1ccc(OCCc2ccccc2)c(Br)c1
InChIInChI=1S/C26H25BrN2O3S/c1-18(2)17-32-24-11-7-6-10-22(24)28-26(33)29-25(30)20-12-13-23(21(27)16-20)31-15-14-19-8-4-3-5-9-19/h3-13,16H,1,14-15,17H2,2H3,(H2,28,29,30,33)
InChIKeyVEKZMWHHPULHPQ-UHFFFAOYSA-N
XLogP6.15
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.47
LogP ≤ 56.15
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

3-bromo-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073180
3-bromo-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 54781616
3-bromo-4-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131089
3-bromo-4-(2-phenylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086254
3-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17202797
3-bromo-4-(2-phenylethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17086892
3-bromo-N-[2-(3-phenylpropoxy)phenyl]-4-propoxybenzamide
CID 17131493
3-bromo-4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1139228
3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propoxybenzamide
CID 17343040
N-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide
CID 17343077
3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17073123
propyl 4-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzoate
CID 17072971

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The IUPAC name of 3-bromo-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide (CID 17113403) is 3-bromo-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The canonical SMILES for 3-bromo-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide is C=C(C)COc1ccccc1NC(=S)NC(=O)c1ccc(OCCc2ccccc2)c(Br)c1.
What is the InChIKey of 3-bromo-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The InChIKey is VEKZMWHHPULHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O3S/c1-18(2)17-32-24-11-7-6-10-22(24)28-26(33)29-25(30)20-12-13-23(21(27)16-20)31-15-14-19-8-4-3-5-9-19/h3-13,16H,1,14-15,17H2,2H3,(H2,28,29,30,33).
What are the key properties of 3-bromo-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
3-bromo-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide has a molecular weight of 525.47 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17113403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).