5-bromo-2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide

C18H18BrN3O5S — CID 17094608

IUPAC5-bromo-2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCOc1ccc(OCC(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OC)cc1
InChIInChI=1S/C18H18BrN3O5S/c1-25-12-4-6-13(7-5-12)27-10-16(23)21-22-18(28)20-17(24)14-9-11(19)3-8-15(14)26-2/h3-9H,10H2,1-2H3,(H,21,23)(H2,20,22,24,28)
InChIKeyDKDQZILKMKGBOS-UHFFFAOYSA-N
MW468.33 g/mol
LogP2.18
Rot. Bonds6

About 5-bromo-2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide

5-bromo-2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide (PubChem CID 17094608) has the molecular formula C18H18BrN3O5S and a molecular weight of 468.33 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
PubChem CID17094608
Molecular FormulaC18H18BrN3O5S
Molecular Weight468.33 g/mol
Exact Mass467.02
IUPAC Name5-bromo-2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCOc1ccc(OCC(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OC)cc1
InChIInChI=1S/C18H18BrN3O5S/c1-25-12-4-6-13(7-5-12)27-10-16(23)21-22-18(28)20-17(24)14-9-11(19)3-8-15(14)26-2/h3-9H,10H2,1-2H3,(H,21,23)(H2,20,22,24,28)
InChIKeyDKDQZILKMKGBOS-UHFFFAOYSA-N
XLogP2.18
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.33
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-methoxy-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide
CID 17094632
5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357698
5-bromo-N-[[(2-ethoxyacetyl)amino]carbamothioyl]-2-methoxybenzamide
CID 17141042
2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4980684
5-bromo-2-(2-methoxyethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17357658
5-bromo-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
CID 17094680
5-bromo-2-(2-methoxyethoxy)-N'-[2-(4-methoxyphenoxy)acetyl]benzohydrazide
CID 17357334
N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-(4-methoxyphenoxy)acetamide
CID 3307662
5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046823
3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4501966
5-bromo-2-methoxy-N'-(2-naphthalen-2-yloxyacetyl)benzohydrazide
CID 17094356
5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357717

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide (CID 17094608) is 5-bromo-2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide is COc1ccc(OCC(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OC)cc1.
What is the InChIKey of 5-bromo-2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide?
The InChIKey is DKDQZILKMKGBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O5S/c1-25-12-4-6-13(7-5-12)27-10-16(23)21-22-18(28)20-17(24)14-9-11(19)3-8-15(14)26-2/h3-9H,10H2,1-2H3,(H,21,23)(H2,20,22,24,28).
What are the key properties of 5-bromo-2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide?
5-bromo-2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide has a molecular weight of 468.33 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 17094608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).