3-bromo-N-[(3-ethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide

C20H23BrN2O3S — CID 17098423

IUPAC3-bromo-N-[(3-ethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCCOc1cccc(NC(=S)NC(=O)c2ccc(OCC(C)C)c(Br)c2)c1
InChIInChI=1S/C20H23BrN2O3S/c1-4-25-16-7-5-6-15(11-16)22-20(27)23-19(24)14-8-9-18(17(21)10-14)26-12-13(2)3/h5-11,13H,4,12H2,1-3H3,(H2,22,23,24,27)
InChIKeyJWEHRMOYXREMRG-UHFFFAOYSA-N
MW451.39 g/mol
LogP5.01
Rot. Bonds7

About 3-bromo-N-[(3-ethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide

3-bromo-N-[(3-ethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide (PubChem CID 17098423) has the molecular formula C20H23BrN2O3S and a molecular weight of 451.39 g/mol. Its IUPAC name is 3-bromo-N-[(3-ethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[(3-ethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
PubChem CID17098423
Molecular FormulaC20H23BrN2O3S
Molecular Weight451.39 g/mol
Exact Mass450.06
IUPAC Name3-bromo-N-[(3-ethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCCOc1cccc(NC(=S)NC(=O)c2ccc(OCC(C)C)c(Br)c2)c1
InChIInChI=1S/C20H23BrN2O3S/c1-4-25-16-7-5-6-15(11-16)22-20(27)23-19(24)14-8-9-18(17(21)10-14)26-12-13(2)3/h5-11,13H,4,12H2,1-3H3,(H2,22,23,24,27)
InChIKeyJWEHRMOYXREMRG-UHFFFAOYSA-N
XLogP5.01
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.39
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(2-methoxyethoxy)-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17079943
3-bromo-4-(2-methylpropoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17133428
3-bromo-4-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074107
3-bromo-4-(2-methylpropoxy)-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 17352165
3-bromo-4-(2-methylpropoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235888
3-bromo-4-(2-methoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154927
N-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1338716
methyl 4-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17352230
3-bromo-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17170046
N-[3-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 26169328
3-bromo-N-[[4-(ethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17234544
3-bromo-N-[(3-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17095240

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-ethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
The IUPAC name of 3-bromo-N-[(3-ethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide (CID 17098423) is 3-bromo-N-[(3-ethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[(3-ethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
The canonical SMILES for 3-bromo-N-[(3-ethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide is CCOc1cccc(NC(=S)NC(=O)c2ccc(OCC(C)C)c(Br)c2)c1.
What is the InChIKey of 3-bromo-N-[(3-ethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
The InChIKey is JWEHRMOYXREMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3S/c1-4-25-16-7-5-6-15(11-16)22-20(27)23-19(24)14-8-9-18(17(21)10-14)26-12-13(2)3/h5-11,13H,4,12H2,1-3H3,(H2,22,23,24,27).
What are the key properties of 3-bromo-N-[(3-ethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
3-bromo-N-[(3-ethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide has a molecular weight of 451.39 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3-ethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17098423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).