5-bromo-2-methoxy-N-[(4-prop-2-enoxyphenyl)carbamothioyl]benzamide

C18H17BrN2O3S — CID 17094585

IUPAC5-bromo-2-methoxy-N-[(4-prop-2-enoxyphenyl)carbamothioyl]benzamide
SMILESC=CCOc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OC)cc1
InChIInChI=1S/C18H17BrN2O3S/c1-3-10-24-14-7-5-13(6-8-14)20-18(25)21-17(22)15-11-12(19)4-9-16(15)23-2/h3-9,11H,1,10H2,2H3,(H2,20,21,22,25)
InChIKeyWTGVWRISBONDDU-UHFFFAOYSA-N
MW421.32 g/mol
LogP4.15
Rot. Bonds6

About 5-bromo-2-methoxy-N-[(4-prop-2-enoxyphenyl)carbamothioyl]benzamide

5-bromo-2-methoxy-N-[(4-prop-2-enoxyphenyl)carbamothioyl]benzamide (PubChem CID 17094585) has the molecular formula C18H17BrN2O3S and a molecular weight of 421.32 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-[(4-prop-2-enoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-[(4-prop-2-enoxyphenyl)carbamothioyl]benzamide
PubChem CID17094585
Molecular FormulaC18H17BrN2O3S
Molecular Weight421.32 g/mol
Exact Mass420.01
IUPAC Name5-bromo-2-methoxy-N-[(4-prop-2-enoxyphenyl)carbamothioyl]benzamide
SMILESC=CCOc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OC)cc1
InChIInChI=1S/C18H17BrN2O3S/c1-3-10-24-14-7-5-13(6-8-14)20-18(25)21-17(22)15-11-12(19)4-9-16(15)23-2/h3-9,11H,1,10H2,2H3,(H2,20,21,22,25)
InChIKeyWTGVWRISBONDDU-UHFFFAOYSA-N
XLogP4.15
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 54.15
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

5-bromo-2-(2-methoxyethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17086887
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134
5-bromo-2-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17097836
N-[(4-benzamidophenyl)carbamothioyl]-5-bromo-2-methoxybenzamide
CID 17235775
5-bromo-2-(2-methoxyethoxy)-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 17357499
5-bromo-2-methoxy-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17094436
5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17343609
5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 1018546
5-bromo-2-ethoxy-N-[(4-hexoxyphenyl)carbamothioyl]benzamide
CID 17353312
5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351997
5-bromo-2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17094608
5-bromo-N-[(4-hydroxyphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357450

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-[(4-prop-2-enoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-methoxy-N-[(4-prop-2-enoxyphenyl)carbamothioyl]benzamide (CID 17094585) is 5-bromo-2-methoxy-N-[(4-prop-2-enoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-[(4-prop-2-enoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-methoxy-N-[(4-prop-2-enoxyphenyl)carbamothioyl]benzamide is C=CCOc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OC)cc1.
What is the InChIKey of 5-bromo-2-methoxy-N-[(4-prop-2-enoxyphenyl)carbamothioyl]benzamide?
The InChIKey is WTGVWRISBONDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3S/c1-3-10-24-14-7-5-13(6-8-14)20-18(25)21-17(22)15-11-12(19)4-9-16(15)23-2/h3-9,11H,1,10H2,2H3,(H2,20,21,22,25).
What are the key properties of 5-bromo-2-methoxy-N-[(4-prop-2-enoxyphenyl)carbamothioyl]benzamide?
5-bromo-2-methoxy-N-[(4-prop-2-enoxyphenyl)carbamothioyl]benzamide has a molecular weight of 421.32 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-[(4-prop-2-enoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17094585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).