methyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]benzoate

C18H20N2O3S — CID 100634431

IUPACmethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]benzoate
SMILESCCOc1ccccc1CNC(=S)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C18H20N2O3S/c1-3-23-16-10-5-4-7-14(16)12-19-18(24)20-15-9-6-8-13(11-15)17(21)22-2/h4-11H,3,12H2,1-2H3,(H2,19,20,24)
InChIKeyGKDZZURBCCQNCV-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.36
Rot. Bonds6

About methyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]benzoate

methyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]benzoate (PubChem CID 100634431) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is methyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]benzoate
PubChem CID100634431
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Namemethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]benzoate
SMILESCCOc1ccccc1CNC(=S)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C18H20N2O3S/c1-3-23-16-10-5-4-7-14(16)12-19-18(24)20-15-9-6-8-13(11-15)17(21)22-2/h4-11H,3,12H2,1-2H3,(H2,19,20,24)
InChIKeyGKDZZURBCCQNCV-UHFFFAOYSA-N
XLogP3.36
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(2-methoxyphenyl)methylcarbamothioylamino]benzoate
CID 100591236
methyl 3-[(2-ethoxyphenyl)methylamino]benzoate
CID 43217510
1-[(2-ethoxyphenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100634662
methyl 3-[3-(2-propoxyphenyl)propylcarbamothioylamino]benzoate
CID 100702870
1-(3,5-dichlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea
CID 3753198
ethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate
CID 100634499
methyl 3-(butylcarbamothioylamino)benzoate
CID 17265371
methyl 3-[2-(2-chlorophenoxy)ethylcarbamothioylamino]benzoate
CID 100749989
1-(4-bromo-3-chlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea
CID 100634270
ethyl 3-[(5-fluoro-2-methylphenyl)methylcarbamothioylamino]benzoate
CID 23735790
methyl 3-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]benzoate
CID 100662478
methyl 3-(2-methylbutan-2-ylcarbamothioylamino)benzoate
CID 100709472

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]benzoate?
The IUPAC name of methyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]benzoate (CID 100634431) is methyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]benzoate.
What is the SMILES notation for methyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]benzoate?
The canonical SMILES for methyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]benzoate is CCOc1ccccc1CNC(=S)Nc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]benzoate?
The InChIKey is GKDZZURBCCQNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-3-23-16-10-5-4-7-14(16)12-19-18(24)20-15-9-6-8-13(11-15)17(21)22-2/h4-11H,3,12H2,1-2H3,(H2,19,20,24).
What are the key properties of methyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]benzoate?
methyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]benzoate has a molecular weight of 344.44 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]benzoate is sourced from PubChem (CID 100634431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).