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

C17H18N2O3S — CID 100591236

IUPACmethyl 3-[(2-methoxyphenyl)methylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCc2ccccc2OC)c1
InChIInChI=1S/C17H18N2O3S/c1-21-15-9-4-3-6-13(15)11-18-17(23)19-14-8-5-7-12(10-14)16(20)22-2/h3-10H,11H2,1-2H3,(H2,18,19,23)
InChIKeyPVRWAMYEDXSNIQ-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.97
Rot. Bonds5

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

methyl 3-[(2-methoxyphenyl)methylcarbamothioylamino]benzoate (PubChem CID 100591236) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is methyl 3-[(2-methoxyphenyl)methylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-methoxyphenyl)methylcarbamothioylamino]benzoate
PubChem CID100591236
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Namemethyl 3-[(2-methoxyphenyl)methylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCc2ccccc2OC)c1
InChIInChI=1S/C17H18N2O3S/c1-21-15-9-4-3-6-13(15)11-18-17(23)19-14-8-5-7-12(10-14)16(20)22-2/h3-10H,11H2,1-2H3,(H2,18,19,23)
InChIKeyPVRWAMYEDXSNIQ-UHFFFAOYSA-N
XLogP2.97
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.97
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-ethoxyphenyl)methylcarbamothioylamino]benzoate
CID 100634431
1-(3-acetylphenyl)-3-[2-(2-methoxyphenyl)ethyl]thiourea
CID 970948
1-(4-acetylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 19649551
1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea
CID 3836543
methyl 3-[3-(2-propoxyphenyl)propylcarbamothioylamino]benzoate
CID 100702870
methyl 3-(butylcarbamothioylamino)benzoate
CID 17265371
methyl 3-[2-(2-chlorophenoxy)ethylcarbamothioylamino]benzoate
CID 100749989
1-(4-bromo-3-methylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 100591089
N-(3-acetylphenyl)-2-(2-methoxyphenyl)acetamide
CID 2711452
ethyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]-3-methylbenzoate
CID 100591277
ethyl 3-[(5-fluoro-2-methylphenyl)methylcarbamothioylamino]benzoate
CID 23735790
methyl 3-[[2-[(2-methoxyphenyl)methylamino]pyridine-4-carbonyl]amino]benzoate
CID 109171161

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methoxyphenyl)methylcarbamothioylamino]benzoate?
The IUPAC name of methyl 3-[(2-methoxyphenyl)methylcarbamothioylamino]benzoate (CID 100591236) is methyl 3-[(2-methoxyphenyl)methylcarbamothioylamino]benzoate.
What is the SMILES notation for methyl 3-[(2-methoxyphenyl)methylcarbamothioylamino]benzoate?
The canonical SMILES for methyl 3-[(2-methoxyphenyl)methylcarbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)NCc2ccccc2OC)c1.
What is the InChIKey of methyl 3-[(2-methoxyphenyl)methylcarbamothioylamino]benzoate?
The InChIKey is PVRWAMYEDXSNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-21-15-9-4-3-6-13(15)11-18-17(23)19-14-8-5-7-12(10-14)16(20)22-2/h3-10H,11H2,1-2H3,(H2,18,19,23).
What are the key properties of methyl 3-[(2-methoxyphenyl)methylcarbamothioylamino]benzoate?
methyl 3-[(2-methoxyphenyl)methylcarbamothioylamino]benzoate has a molecular weight of 330.41 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methoxyphenyl)methylcarbamothioylamino]benzoate is sourced from PubChem (CID 100591236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).