ethyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate

C23H30N2O3S — CID 100681834

IUPACethyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NCCCc2ccc(OC(C)C)cc2)c1C
InChIInChI=1S/C23H30N2O3S/c1-5-27-22(26)20-9-6-10-21(17(20)4)25-23(29)24-15-7-8-18-11-13-19(14-12-18)28-16(2)3/h6,9-14,16H,5,7-8,15H2,1-4H3,(H2,24,25,29)
InChIKeyIRPJOJYVSHGTCA-UHFFFAOYSA-N
MW414.57 g/mol
LogP4.88
Rot. Bonds9

About ethyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate

ethyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate (PubChem CID 100681834) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is ethyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate
PubChem CID100681834
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Nameethyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NCCCc2ccc(OC(C)C)cc2)c1C
InChIInChI=1S/C23H30N2O3S/c1-5-27-22(26)20-9-6-10-21(17(20)4)25-23(29)24-15-7-8-18-11-13-19(14-12-18)28-16(2)3/h6,9-14,16H,5,7-8,15H2,1-4H3,(H2,24,25,29)
InChIKeyIRPJOJYVSHGTCA-UHFFFAOYSA-N
XLogP4.88
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.88
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'}

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Related Compounds

methyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate
CID 100681682
1-(3-propan-2-yloxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea
CID 100681927
methyl 3-[3-(3,4-dimethoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate
CID 100703483
ethyl 3-[3-(N-ethyl-4-methylanilino)propylcarbamothioylamino]-2-methylbenzoate
CID 100738591
methyl 2-methyl-3-[(3-propan-2-yloxyphenyl)methylcarbamothioylamino]benzoate
CID 100665790
ethyl 3-[[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]carbamothioylamino]-2-methylbenzoate
CID 100656864
ethyl 3-[(2-chlorophenyl)methylcarbamothioylamino]-2-methylbenzoate
CID 100606790
methyl 3-[(4-ethoxyphenyl)methylcarbamothioylamino]-2-methylbenzoate
CID 100629493
1-[3-(4-methoxyphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100677810
ethyl 3-[1-(4-methoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate
CID 133215531
ethyl 2-methyl-3-(pyridin-3-ylmethylcarbamothioylamino)benzoate
CID 100595830
1-[3-(4-chlorophenyl)propyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100673188

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate?
The IUPAC name of ethyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate (CID 100681834) is ethyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate.
What is the SMILES notation for ethyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate?
The canonical SMILES for ethyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate is CCOC(=O)c1cccc(NC(=S)NCCCc2ccc(OC(C)C)cc2)c1C.
What is the InChIKey of ethyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate?
The InChIKey is IRPJOJYVSHGTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-5-27-22(26)20-9-6-10-21(17(20)4)25-23(29)24-15-7-8-18-11-13-19(14-12-18)28-16(2)3/h6,9-14,16H,5,7-8,15H2,1-4H3,(H2,24,25,29).
What are the key properties of ethyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate?
ethyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate has a molecular weight of 414.57 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate is sourced from PubChem (CID 100681834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).