3-bromo-4-ethoxy-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide

C20H20BrN3O4S — CID 17074194

IUPAC3-bromo-4-ethoxy-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
SMILESC=CCOc1ccccc1C(=O)NNC(=S)NC(=O)c1ccc(OCC)c(Br)c1
InChIInChI=1S/C20H20BrN3O4S/c1-3-11-28-16-8-6-5-7-14(16)19(26)23-24-20(29)22-18(25)13-9-10-17(27-4-2)15(21)12-13/h3,5-10,12H,1,4,11H2,2H3,(H,23,26)(H2,22,24,25,29)
InChIKeyTUNJGPOYVJSHNT-UHFFFAOYSA-N
MW478.37 g/mol
LogP3.36
Rot. Bonds7

About 3-bromo-4-ethoxy-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide

3-bromo-4-ethoxy-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide (PubChem CID 17074194) has the molecular formula C20H20BrN3O4S and a molecular weight of 478.37 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
PubChem CID17074194
Molecular FormulaC20H20BrN3O4S
Molecular Weight478.37 g/mol
Exact Mass477.04
IUPAC Name3-bromo-4-ethoxy-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
SMILESC=CCOc1ccccc1C(=O)NNC(=S)NC(=O)c1ccc(OCC)c(Br)c1
InChIInChI=1S/C20H20BrN3O4S/c1-3-11-28-16-8-6-5-7-14(16)19(26)23-24-20(29)22-18(25)13-9-10-17(27-4-2)15(21)12-13/h3,5-10,12H,1,4,11H2,2H3,(H,23,26)(H2,22,24,25,29)
InChIKeyTUNJGPOYVJSHNT-UHFFFAOYSA-N
XLogP3.36
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.37
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N'-(2-prop-2-enoxybenzoyl)-4-propoxybenzohydrazide
CID 17342922
3-bromo-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343234
3-(2-methylpropoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
CID 17140805
2,2-dimethyl-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]propanamide
CID 4929555
2-iodo-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
CID 4929459
3-bromo-N-[[2-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17074073
3-bromo-4-ethoxy-N-(ethylcarbamothioyl)benzamide
CID 17074083
3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343152
5-bromo-2-(2-phenylethoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
CID 17046862
3-bromo-N-[[(2-bromobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356132
N-[[(2-bromobenzoyl)amino]carbamothioyl]-3-ethoxybenzamide
CID 4957845
3-bromo-4-ethoxy-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide
CID 17073804

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-ethoxy-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide (CID 17074194) is 3-bromo-4-ethoxy-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-ethoxy-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-ethoxy-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide is C=CCOc1ccccc1C(=O)NNC(=S)NC(=O)c1ccc(OCC)c(Br)c1.
What is the InChIKey of 3-bromo-4-ethoxy-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is TUNJGPOYVJSHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O4S/c1-3-11-28-16-8-6-5-7-14(16)19(26)23-24-20(29)22-18(25)13-9-10-17(27-4-2)15(21)12-13/h3,5-10,12H,1,4,11H2,2H3,(H,23,26)(H2,22,24,25,29).
What are the key properties of 3-bromo-4-ethoxy-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide?
3-bromo-4-ethoxy-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 478.37 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethoxy-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 17074194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).