methyl 3-[(4-ethoxyphenyl)methylcarbamothioylamino]-2-methylbenzoate

C19H22N2O3S — CID 100629493

IUPACmethyl 3-[(4-ethoxyphenyl)methylcarbamothioylamino]-2-methylbenzoate
SMILESCCOc1ccc(CNC(=S)Nc2cccc(C(=O)OC)c2C)cc1
InChIInChI=1S/C19H22N2O3S/c1-4-24-15-10-8-14(9-11-15)12-20-19(25)21-17-7-5-6-16(13(17)2)18(22)23-3/h5-11H,4,12H2,1-3H3,(H2,20,21,25)
InChIKeyBNWWSSYSXFKZEL-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.67
Rot. Bonds6

About methyl 3-[(4-ethoxyphenyl)methylcarbamothioylamino]-2-methylbenzoate

methyl 3-[(4-ethoxyphenyl)methylcarbamothioylamino]-2-methylbenzoate (PubChem CID 100629493) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is methyl 3-[(4-ethoxyphenyl)methylcarbamothioylamino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-ethoxyphenyl)methylcarbamothioylamino]-2-methylbenzoate
PubChem CID100629493
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Namemethyl 3-[(4-ethoxyphenyl)methylcarbamothioylamino]-2-methylbenzoate
SMILESCCOc1ccc(CNC(=S)Nc2cccc(C(=O)OC)c2C)cc1
InChIInChI=1S/C19H22N2O3S/c1-4-24-15-10-8-14(9-11-15)12-20-19(25)21-17-7-5-6-16(13(17)2)18(22)23-3/h5-11H,4,12H2,1-3H3,(H2,20,21,25)
InChIKeyBNWWSSYSXFKZEL-UHFFFAOYSA-N
XLogP3.67
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.67
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-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-2-methylbenzoate
CID 100769038
methyl 2-methyl-3-[(3-propan-2-yloxyphenyl)methylcarbamothioylamino]benzoate
CID 100665790
methyl 2-methyl-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100708421
methyl 2-methyl-3-[1-(4-methylphenoxy)propan-2-ylcarbamothioylamino]benzoate
CID 133154763
3-[(4-ethoxybenzoyl)carbamothioylamino]-2-methylbenzoic acid
CID 4507405
ethyl 2-methyl-3-(pyridin-3-ylmethylcarbamothioylamino)benzoate
CID 100595830
methyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate
CID 100681682
methyl 3-[(4-ethoxyphenyl)sulfonylamino]-2-methylbenzoate
CID 894262
1-(3-chloro-2-methylphenyl)-3-[(4-ethoxyphenyl)methyl]urea
CID 108884299
methyl 2-methyl-3-(phenylcarbamothioylamino)benzoate
CID 971999
methyl 3-(ethoxycarbonylamino)-2-methylbenzoate
CID 60731584
ethyl 3-[(2-chlorophenyl)methylcarbamothioylamino]-2-methylbenzoate
CID 100606790

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-ethoxyphenyl)methylcarbamothioylamino]-2-methylbenzoate?
The IUPAC name of methyl 3-[(4-ethoxyphenyl)methylcarbamothioylamino]-2-methylbenzoate (CID 100629493) is methyl 3-[(4-ethoxyphenyl)methylcarbamothioylamino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[(4-ethoxyphenyl)methylcarbamothioylamino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[(4-ethoxyphenyl)methylcarbamothioylamino]-2-methylbenzoate is CCOc1ccc(CNC(=S)Nc2cccc(C(=O)OC)c2C)cc1.
What is the InChIKey of methyl 3-[(4-ethoxyphenyl)methylcarbamothioylamino]-2-methylbenzoate?
The InChIKey is BNWWSSYSXFKZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-4-24-15-10-8-14(9-11-15)12-20-19(25)21-17-7-5-6-16(13(17)2)18(22)23-3/h5-11H,4,12H2,1-3H3,(H2,20,21,25).
What are the key properties of methyl 3-[(4-ethoxyphenyl)methylcarbamothioylamino]-2-methylbenzoate?
methyl 3-[(4-ethoxyphenyl)methylcarbamothioylamino]-2-methylbenzoate has a molecular weight of 358.46 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-ethoxyphenyl)methylcarbamothioylamino]-2-methylbenzoate is sourced from PubChem (CID 100629493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).