methyl 3-[(2-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate

C19H20N2O4S — CID 17175730

IUPACmethyl 3-[(2-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(=S)Nc2ccccc2OC(C)C)c1
InChIInChI=1S/C19H20N2O4S/c1-12(2)25-16-10-5-4-9-15(16)20-19(26)21-17(22)13-7-6-8-14(11-13)18(23)24-3/h4-12H,1-3H3,(H2,20,21,22,26)
InChIKeyFIFMBWBGQDMXGI-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.39
Rot. Bonds5

About methyl 3-[(2-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate

methyl 3-[(2-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate (PubChem CID 17175730) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is methyl 3-[(2-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate
PubChem CID17175730
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Namemethyl 3-[(2-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(=S)Nc2ccccc2OC(C)C)c1
InChIInChI=1S/C19H20N2O4S/c1-12(2)25-16-10-5-4-9-15(16)20-19(26)21-17(22)13-7-6-8-14(11-13)18(23)24-3/h4-12H,1-3H3,(H2,20,21,22,26)
InChIKeyFIFMBWBGQDMXGI-UHFFFAOYSA-N
XLogP3.39
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(3-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175732
methyl 3-[(2-fluorophenyl)carbamothioylcarbamoyl]benzoate
CID 17175619
3-(2-ethoxyethoxy)-N-[(2-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17151137
3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17355765
3-methyl-N-(2-propan-2-yloxyphenyl)benzamide
CID 17150877
3-bromo-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1018499
methyl 3-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylcarbamoyl]benzoate
CID 43888145
2,2-diphenyl-N-[(2-propan-2-yloxyphenyl)carbamothioyl]acetamide
CID 17151042
3-amino-N-(2-propan-2-yloxyphenyl)benzamide
CID 28722379
N-(2-propan-2-yloxyphenyl)benzenecarbothioamide
CID 101432732
1-N-(4-cyanophenyl)-3-N-(2-propan-2-yloxyphenyl)benzene-1,3-dicarboxamide
CID 109057684
N-(phenylcarbamothioyl)-3-propan-2-yloxybenzamide
CID 823875

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 3-[(2-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate (CID 17175730) is methyl 3-[(2-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-[(2-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-[(2-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate is COC(=O)c1cccc(C(=O)NC(=S)Nc2ccccc2OC(C)C)c1.
What is the InChIKey of methyl 3-[(2-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate?
The InChIKey is FIFMBWBGQDMXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-12(2)25-16-10-5-4-9-15(16)20-19(26)21-17(22)13-7-6-8-14(11-13)18(23)24-3/h4-12H,1-3H3,(H2,20,21,22,26).
What are the key properties of methyl 3-[(2-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate?
methyl 3-[(2-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate has a molecular weight of 372.45 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 17175730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).