methyl 3-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioylcarbamoyl]benzoate

C21H23N3O5S — CID 17175847

IUPACmethyl 3-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(=S)NNC(=O)C(C)Oc2ccc(C)c(C)c2)c1
InChIInChI=1S/C21H23N3O5S/c1-12-8-9-17(10-13(12)2)29-14(3)18(25)23-24-21(30)22-19(26)15-6-5-7-16(11-15)20(27)28-4/h5-11,14H,1-4H3,(H,23,25)(H2,22,24,26,30)
InChIKeyUZVYWWWYXIUZTE-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.19
Rot. Bonds5

About methyl 3-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioylcarbamoyl]benzoate

methyl 3-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioylcarbamoyl]benzoate (PubChem CID 17175847) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is methyl 3-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioylcarbamoyl]benzoate
PubChem CID17175847
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Namemethyl 3-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(=S)NNC(=O)C(C)Oc2ccc(C)c(C)c2)c1
InChIInChI=1S/C21H23N3O5S/c1-12-8-9-17(10-13(12)2)29-14(3)18(25)23-24-21(30)22-19(26)15-6-5-7-16(11-15)20(27)28-4/h5-11,14H,1-4H3,(H,23,25)(H2,22,24,26,30)
InChIKeyUZVYWWWYXIUZTE-UHFFFAOYSA-N
XLogP2.19
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.19
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

N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide
CID 17169505
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17169595
3-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-4-methylbenzamide
CID 17169512
3,5-dichloro-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide
CID 17169591
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-4-hexoxybenzamide
CID 17169540
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-methylbutanamide
CID 17169525
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]cyclopropanecarboxamide
CID 17169509
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]pentanamide
CID 17169527
4-methoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4940315
2-butoxy-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide
CID 17169546
N'-[2-(3,4-dimethylphenoxy)propanoyl]-2-phenoxypropanehydrazide
CID 17169390
3-ethoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4957856

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 3-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioylcarbamoyl]benzoate (CID 17175847) is methyl 3-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioylcarbamoyl]benzoate is COC(=O)c1cccc(C(=O)NC(=S)NNC(=O)C(C)Oc2ccc(C)c(C)c2)c1.
What is the InChIKey of methyl 3-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioylcarbamoyl]benzoate?
The InChIKey is UZVYWWWYXIUZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-12-8-9-17(10-13(12)2)29-14(3)18(25)23-24-21(30)22-19(26)15-6-5-7-16(11-15)20(27)28-4/h5-11,14H,1-4H3,(H,23,25)(H2,22,24,26,30).
What are the key properties of methyl 3-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioylcarbamoyl]benzoate?
methyl 3-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioylcarbamoyl]benzoate has a molecular weight of 429.50 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 17175847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).