methyl 3-[3-(2-propoxyphenyl)propylcarbamothioylamino]benzoate

C21H26N2O3S — CID 100702870

IUPACmethyl 3-[3-(2-propoxyphenyl)propylcarbamothioylamino]benzoate
SMILESCCCOc1ccccc1CCCNC(=S)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C21H26N2O3S/c1-3-14-26-19-12-5-4-8-16(19)10-7-13-22-21(27)23-18-11-6-9-17(15-18)20(24)25-2/h4-6,8-9,11-12,15H,3,7,10,13-14H2,1-2H3,(H2,22,23,27)
InChIKeyUEVQGDUUHWCLNO-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.18
Rot. Bonds9

About methyl 3-[3-(2-propoxyphenyl)propylcarbamothioylamino]benzoate

methyl 3-[3-(2-propoxyphenyl)propylcarbamothioylamino]benzoate (PubChem CID 100702870) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is methyl 3-[3-(2-propoxyphenyl)propylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(2-propoxyphenyl)propylcarbamothioylamino]benzoate
PubChem CID100702870
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Namemethyl 3-[3-(2-propoxyphenyl)propylcarbamothioylamino]benzoate
SMILESCCCOc1ccccc1CCCNC(=S)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C21H26N2O3S/c1-3-14-26-19-12-5-4-8-16(19)10-7-13-22-21(27)23-18-11-6-9-17(15-18)20(24)25-2/h4-6,8-9,11-12,15H,3,7,10,13-14H2,1-2H3,(H2,22,23,27)
InChIKeyUEVQGDUUHWCLNO-UHFFFAOYSA-N
XLogP4.18
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[3-(2-propoxyphenyl)propylcarbamothioylamino]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

methyl 3-(butylcarbamothioylamino)benzoate
CID 17265371
methyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]benzoate
CID 100634431
methyl 3-[2-(2-chlorophenoxy)ethylcarbamothioylamino]benzoate
CID 100749989
methyl 3-[(2-methoxyphenyl)methylcarbamothioylamino]benzoate
CID 100591236
1-(3-acetylphenyl)-3-[2-(2-methoxyphenyl)ethyl]thiourea
CID 970948
methyl 3-[3-(2-methylphenoxy)propylcarbamoylamino]benzoate
CID 108884001
methyl 3-[3-[(2-chlorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
CID 100695772
1-(3,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614905
1-[3-(2-ethoxyphenyl)propyl]-3-(4-ethylphenyl)thiourea
CID 100614936
methyl 3-(3-cyclopentyloxypropylcarbamothioylamino)benzoate
CID 100700651
1-(3-methyl-2-pyridinyl)-3-[3-(2-propoxyphenyl)propyl]thiourea
CID 100703128
3,4-dimethyl-N-[3-(2-propoxyphenyl)propyl]benzamide
CID 100532843

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2-propoxyphenyl)propylcarbamothioylamino]benzoate?
The IUPAC name of methyl 3-[3-(2-propoxyphenyl)propylcarbamothioylamino]benzoate (CID 100702870) is methyl 3-[3-(2-propoxyphenyl)propylcarbamothioylamino]benzoate.
What is the SMILES notation for methyl 3-[3-(2-propoxyphenyl)propylcarbamothioylamino]benzoate?
The canonical SMILES for methyl 3-[3-(2-propoxyphenyl)propylcarbamothioylamino]benzoate is CCCOc1ccccc1CCCNC(=S)Nc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[3-(2-propoxyphenyl)propylcarbamothioylamino]benzoate?
The InChIKey is UEVQGDUUHWCLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-3-14-26-19-12-5-4-8-16(19)10-7-13-22-21(27)23-18-11-6-9-17(15-18)20(24)25-2/h4-6,8-9,11-12,15H,3,7,10,13-14H2,1-2H3,(H2,22,23,27).
What are the key properties of methyl 3-[3-(2-propoxyphenyl)propylcarbamothioylamino]benzoate?
methyl 3-[3-(2-propoxyphenyl)propylcarbamothioylamino]benzoate has a molecular weight of 386.52 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(2-propoxyphenyl)propylcarbamothioylamino]benzoate is sourced from PubChem (CID 100702870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).