methyl 4-[2-[2-[(4-methylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate

C18H19N3O4S — CID 4191885

IUPACmethyl 4-[2-[2-[(4-methylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)NNC(=S)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C18H19N3O4S/c1-12-3-7-14(8-4-12)19-18(26)21-20-16(22)11-25-15-9-5-13(6-10-15)17(23)24-2/h3-10H,11H2,1-2H3,(H,20,22)(H2,19,21,26)
InChIKeyDGDDIBSAOXAFDJ-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.18
Rot. Bonds5

About methyl 4-[2-[2-[(4-methylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate

methyl 4-[2-[2-[(4-methylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate (PubChem CID 4191885) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is methyl 4-[2-[2-[(4-methylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-[(4-methylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
PubChem CID4191885
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Namemethyl 4-[2-[2-[(4-methylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)NNC(=S)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C18H19N3O4S/c1-12-3-7-14(8-4-12)19-18(26)21-20-16(22)11-25-15-9-5-13(6-10-15)17(23)24-2/h3-10H,11H2,1-2H3,(H,20,22)(H2,19,21,26)
InChIKeyDGDDIBSAOXAFDJ-UHFFFAOYSA-N
XLogP2.18
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-(4-fluorophenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]thiourea
CID 968555
methyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
CID 692113
2-(4-methoxyphenoxy)-N-[(4-methylphenyl)carbamothioyl]acetamide
CID 922748
1-[[2-(4-ethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea
CID 3659337
1-(4-ethylphenyl)-3-[[2-(4-methoxyphenoxy)acetyl]amino]thiourea
CID 7988129
N-[4-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethoxy]phenyl]acetamide
CID 3073648
2-(4-methylphenoxy)-N-(4-methylphenyl)acetamide
CID 681889
ethyl 4-[2-[2-[2-(4-methylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932618
1-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea
CID 5157569
propan-2-yl 4-[[2-(4-methylphenoxy)acetyl]amino]benzoate
CID 718367
1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea
CID 8616653
methyl 2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 1344218

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-[(4-methylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate?
The IUPAC name of methyl 4-[2-[2-[(4-methylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate (CID 4191885) is methyl 4-[2-[2-[(4-methylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-[2-[(4-methylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 4-[2-[2-[(4-methylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)NNC(=S)Nc2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[2-[2-[(4-methylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate?
The InChIKey is DGDDIBSAOXAFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-12-3-7-14(8-4-12)19-18(26)21-20-16(22)11-25-15-9-5-13(6-10-15)17(23)24-2/h3-10H,11H2,1-2H3,(H,20,22)(H2,19,21,26).
What are the key properties of methyl 4-[2-[2-[(4-methylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate?
methyl 4-[2-[2-[(4-methylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate has a molecular weight of 373.43 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-[(4-methylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 4191885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).