3-bromo-N-carbamothioyl-4-[(3-chlorophenyl)methoxy]-5-ethoxybenzamide

C17H16BrClN2O3S — CID 132591263

IUPAC3-bromo-N-carbamothioyl-4-[(3-chlorophenyl)methoxy]-5-ethoxybenzamide
SMILESCCOc1cc(C(=O)NC(N)=S)cc(Br)c1OCc1cccc(Cl)c1
InChIInChI=1S/C17H16BrClN2O3S/c1-2-23-14-8-11(16(22)21-17(20)25)7-13(18)15(14)24-9-10-4-3-5-12(19)6-10/h3-8H,2,9H2,1H3,(H3,20,21,22,25)
InChIKeyAZCDYBQQNGHYLA-UHFFFAOYSA-N
MW443.75 g/mol
LogP4.05
Rot. Bonds6

About 3-bromo-N-carbamothioyl-4-[(3-chlorophenyl)methoxy]-5-ethoxybenzamide

3-bromo-N-carbamothioyl-4-[(3-chlorophenyl)methoxy]-5-ethoxybenzamide (PubChem CID 132591263) has the molecular formula C17H16BrClN2O3S and a molecular weight of 443.75 g/mol. Its IUPAC name is 3-bromo-N-carbamothioyl-4-[(3-chlorophenyl)methoxy]-5-ethoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-carbamothioyl-4-[(3-chlorophenyl)methoxy]-5-ethoxybenzamide
PubChem CID132591263
Molecular FormulaC17H16BrClN2O3S
Molecular Weight443.75 g/mol
Exact Mass441.98
IUPAC Name3-bromo-N-carbamothioyl-4-[(3-chlorophenyl)methoxy]-5-ethoxybenzamide
SMILESCCOc1cc(C(=O)NC(N)=S)cc(Br)c1OCc1cccc(Cl)c1
InChIInChI=1S/C17H16BrClN2O3S/c1-2-23-14-8-11(16(22)21-17(20)25)7-13(18)15(14)24-9-10-4-3-5-12(19)6-10/h3-8H,2,9H2,1H3,(H3,20,21,22,25)
InChIKeyAZCDYBQQNGHYLA-UHFFFAOYSA-N
XLogP4.05
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.75
LogP ≤ 54.05
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-N-carbamothioyl-5-ethoxy-4-[(3-methylphenyl)methoxy]benzamide
CID 132591262
N-carbamothioyl-3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxybenzamide
CID 132591215
N-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126315876
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dimethylaniline
CID 126123665
N-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126338783
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethylaniline
CID 126128844
(E)-3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enenitrile
CID 6041304
[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiourea
CID 6872579
(2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51994660
N-[(Z)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99945177
[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea
CID 6872613
[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea
CID 1001790

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-carbamothioyl-4-[(3-chlorophenyl)methoxy]-5-ethoxybenzamide?
The IUPAC name of 3-bromo-N-carbamothioyl-4-[(3-chlorophenyl)methoxy]-5-ethoxybenzamide (CID 132591263) is 3-bromo-N-carbamothioyl-4-[(3-chlorophenyl)methoxy]-5-ethoxybenzamide.
What is the SMILES notation for 3-bromo-N-carbamothioyl-4-[(3-chlorophenyl)methoxy]-5-ethoxybenzamide?
The canonical SMILES for 3-bromo-N-carbamothioyl-4-[(3-chlorophenyl)methoxy]-5-ethoxybenzamide is CCOc1cc(C(=O)NC(N)=S)cc(Br)c1OCc1cccc(Cl)c1.
What is the InChIKey of 3-bromo-N-carbamothioyl-4-[(3-chlorophenyl)methoxy]-5-ethoxybenzamide?
The InChIKey is AZCDYBQQNGHYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN2O3S/c1-2-23-14-8-11(16(22)21-17(20)25)7-13(18)15(14)24-9-10-4-3-5-12(19)6-10/h3-8H,2,9H2,1H3,(H3,20,21,22,25).
What are the key properties of 3-bromo-N-carbamothioyl-4-[(3-chlorophenyl)methoxy]-5-ethoxybenzamide?
3-bromo-N-carbamothioyl-4-[(3-chlorophenyl)methoxy]-5-ethoxybenzamide has a molecular weight of 443.75 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-carbamothioyl-4-[(3-chlorophenyl)methoxy]-5-ethoxybenzamide is sourced from PubChem (CID 132591263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).