methyl 3-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate

C18H16BrN3O5S — CID 17175795

IUPACmethyl 3-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2)c1
InChIInChI=1S/C18H16BrN3O5S/c1-26-17(25)12-4-2-3-11(9-12)16(24)20-18(28)22-21-15(23)10-27-14-7-5-13(19)6-8-14/h2-9H,10H2,1H3,(H,21,23)(H2,20,22,24,28)
InChIKeySARODIQHHIOGPI-UHFFFAOYSA-N
MW466.31 g/mol
LogP1.95
Rot. Bonds5

About methyl 3-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate

methyl 3-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate (PubChem CID 17175795) has the molecular formula C18H16BrN3O5S and a molecular weight of 466.31 g/mol. Its IUPAC name is methyl 3-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate
PubChem CID17175795
Molecular FormulaC18H16BrN3O5S
Molecular Weight466.31 g/mol
Exact Mass465.00
IUPAC Namemethyl 3-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2)c1
InChIInChI=1S/C18H16BrN3O5S/c1-26-17(25)12-4-2-3-11(9-12)16(24)20-18(28)22-21-15(23)10-27-14-7-5-13(19)6-8-14/h2-9H,10H2,1H3,(H,21,23)(H2,20,22,24,28)
InChIKeySARODIQHHIOGPI-UHFFFAOYSA-N
XLogP1.95
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.31
LogP ≤ 51.95
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

methyl 3-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate
CID 17175818
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide
CID 4957810
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955421
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353931
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134842
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935986
2-(4-bromophenoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4508285
3-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352502
5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357698
3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4501966
N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3277332
5-bromo-2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17094608

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 3-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate (CID 17175795) is methyl 3-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate is COC(=O)c1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2)c1.
What is the InChIKey of methyl 3-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate?
The InChIKey is SARODIQHHIOGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O5S/c1-26-17(25)12-4-2-3-11(9-12)16(24)20-18(28)22-21-15(23)10-27-14-7-5-13(19)6-8-14/h2-9H,10H2,1H3,(H,21,23)(H2,20,22,24,28).
What are the key properties of methyl 3-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate?
methyl 3-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate has a molecular weight of 466.31 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 17175795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).