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

C19H20N2O4S — CID 17175732

IUPACmethyl 3-[(3-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(=S)Nc2cccc(OC(C)C)c2)c1
InChIInChI=1S/C19H20N2O4S/c1-12(2)25-16-9-5-8-15(11-16)20-19(26)21-17(22)13-6-4-7-14(10-13)18(23)24-3/h4-12H,1-3H3,(H2,20,21,22,26)
InChIKeyPOXZFGBILJIMTG-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.39
Rot. Bonds5

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

methyl 3-[(3-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate (PubChem CID 17175732) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is methyl 3-[(3-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate
PubChem CID17175732
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Namemethyl 3-[(3-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(=S)Nc2cccc(OC(C)C)c2)c1
InChIInChI=1S/C19H20N2O4S/c1-12(2)25-16-9-5-8-15(11-16)20-19(26)21-17(22)13-6-4-7-14(10-13)18(23)24-3/h4-12H,1-3H3,(H2,20,21,22,26)
InChIKeyPOXZFGBILJIMTG-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(phenylcarbamothioyl)-3-propan-2-yloxybenzamide
CID 823875
3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154914
N-[(4-carbamoylphenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142636
methyl 3-[(2-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175730
methyl 3-[(3-prop-2-enoxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175695
methyl 3-[(3-phenylmethoxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175693
N-[(3-propan-2-yloxyphenyl)carbamothioyl]acetamide
CID 17154871
N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142797
3-(2-ethoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154941
N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17235910
4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoate
CID 7316263
N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142390

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 3-[(3-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate (CID 17175732) is methyl 3-[(3-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-[(3-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-[(3-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate is COC(=O)c1cccc(C(=O)NC(=S)Nc2cccc(OC(C)C)c2)c1.
What is the InChIKey of methyl 3-[(3-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate?
The InChIKey is POXZFGBILJIMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-12(2)25-16-9-5-8-15(11-16)20-19(26)21-17(22)13-6-4-7-14(10-13)18(23)24-3/h4-12H,1-3H3,(H2,20,21,22,26).
What are the key properties of methyl 3-[(3-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate?
methyl 3-[(3-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-[(3-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 17175732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).