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

C24H21N3O5S — CID 17175818

IUPACmethyl 3-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C24H21N3O5S/c1-31-23(30)19-9-5-8-18(14-19)22(29)25-24(33)27-26-21(28)15-32-20-12-10-17(11-13-20)16-6-3-2-4-7-16/h2-14H,15H2,1H3,(H,26,28)(H2,25,27,29,33)
InChIKeyMDCFZVXVCGEVPA-UHFFFAOYSA-N
MW463.52 g/mol
LogP2.85
Rot. Bonds6

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

methyl 3-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate (PubChem CID 17175818) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is methyl 3-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate
PubChem CID17175818
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC Namemethyl 3-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C24H21N3O5S/c1-31-23(30)19-9-5-8-18(14-19)22(29)25-24(33)27-26-21(28)15-32-20-12-10-17(11-13-20)16-6-3-2-4-7-16/h2-14H,15H2,1H3,(H,26,28)(H2,25,27,29,33)
InChIKeyMDCFZVXVCGEVPA-UHFFFAOYSA-N
XLogP2.85
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 52.85
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-bromophenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate
CID 17175795
N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3277332
4-ethoxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4949266
4-butan-2-yloxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17141755
4-nitro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3279473
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955421
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4504681
2-fluoro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4950536
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide
CID 4957810
4-ethoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4949130
N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17046005
3-chloro-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]benzamide
CID 4940623

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 3-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate (CID 17175818) is methyl 3-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate is COC(=O)c1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of methyl 3-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate?
The InChIKey is MDCFZVXVCGEVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S/c1-31-23(30)19-9-5-8-18(14-19)22(29)25-24(33)27-26-21(28)15-32-20-12-10-17(11-13-20)16-6-3-2-4-7-16/h2-14H,15H2,1H3,(H,26,28)(H2,25,27,29,33).
What are the key properties of methyl 3-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate?
methyl 3-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate has a molecular weight of 463.52 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 17175818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).