methyl 4-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate

C16H21N3O5S — CID 17344028

IUPACmethyl 4-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1cccc(C)c1C
InChIInChI=1S/C16H21N3O5S/c1-10-5-4-6-12(11(10)2)24-9-14(21)18-19-16(25)17-13(20)7-8-15(22)23-3/h4-6H,7-9H2,1-3H3,(H,18,21)(H2,17,19,20,25)
InChIKeyQHMZKNWPCQUDIX-UHFFFAOYSA-N
MW367.43 g/mol
LogP0.66
Rot. Bonds6

About methyl 4-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate

methyl 4-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate (PubChem CID 17344028) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is methyl 4-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
PubChem CID17344028
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Namemethyl 4-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1cccc(C)c1C
InChIInChI=1S/C16H21N3O5S/c1-10-5-4-6-12(11(10)2)24-9-14(21)18-19-16(25)17-13(20)7-8-15(22)23-3/h4-6H,7-9H2,1-3H3,(H,18,21)(H2,17,19,20,25)
InChIKeyQHMZKNWPCQUDIX-UHFFFAOYSA-N
XLogP0.66
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 50.66
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 4-[2-[2-(2,3-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
CID 17343916
propyl 4-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4933696
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 17344053
(E)-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 17344022
2-(2-methoxyphenoxy)-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4506420
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide
CID 17344063
4-O-(2,3-dimethylphenyl) 1-O-methyl butanedioate
CID 94263255
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142900
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17344044
5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357747
2-(2,3-dimethylphenoxy)-N-methoxyacetamide
CID 60717689
methyl 4-(2,3-dimethylphenoxy)butanoate
CID 43378041

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate (CID 17344028) is methyl 4-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate is COC(=O)CCC(=O)NC(=S)NNC(=O)COc1cccc(C)c1C.
What is the InChIKey of methyl 4-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate?
The InChIKey is QHMZKNWPCQUDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-10-5-4-6-12(11(10)2)24-9-14(21)18-19-16(25)17-13(20)7-8-15(22)23-3/h4-6H,7-9H2,1-3H3,(H,18,21)(H2,17,19,20,25).
What are the key properties of methyl 4-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate?
methyl 4-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate has a molecular weight of 367.43 g/mol, XLogP of 0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 17344028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).