ethyl 3-[1-(4-methoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate

C21H26N2O3S — CID 133215531

IUPACethyl 3-[1-(4-methoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=S)NC(CC)c2ccc(OC)cc2)c1C
InChIInChI=1S/C21H26N2O3S/c1-5-18(15-10-12-16(25-4)13-11-15)22-21(27)23-19-9-7-8-17(14(19)3)20(24)26-6-2/h7-13,18H,5-6H2,1-4H3,(H2,22,23,27)
InChIKeyCNOWMMJGKWDWHS-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.62
Rot. Bonds7

About ethyl 3-[1-(4-methoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate

ethyl 3-[1-(4-methoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate (PubChem CID 133215531) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is ethyl 3-[1-(4-methoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[1-(4-methoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate
PubChem CID133215531
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Nameethyl 3-[1-(4-methoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=S)NC(CC)c2ccc(OC)cc2)c1C
InChIInChI=1S/C21H26N2O3S/c1-5-18(15-10-12-16(25-4)13-11-15)22-21(27)23-19-9-7-8-17(14(19)3)20(24)26-6-2/h7-13,18H,5-6H2,1-4H3,(H2,22,23,27)
InChIKeyCNOWMMJGKWDWHS-UHFFFAOYSA-N
XLogP4.62
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.62
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

ethyl 3-[[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]carbamothioylamino]-2-methylbenzoate
CID 100656864
ethyl 3-[[(1R)-1-(4-tert-butylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate
CID 100619540
1-(2-ethoxyphenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215505
methyl 2-methyl-3-[[(1S)-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate
CID 100745114
1-(2-chlorophenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 92693807
ethyl 3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate
CID 100648134
1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 9218189
1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100653290
1-(2,4-dimethoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 100651831
1-(3-ethoxyphenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652655
1-[(1S)-1-(4-methoxyphenyl)propyl]-3-methylthiourea
CID 9218074
ethyl 3-[[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]carbamothioylamino]-2-methylbenzoate
CID 100746949

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(4-methoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate?
The IUPAC name of ethyl 3-[1-(4-methoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate (CID 133215531) is ethyl 3-[1-(4-methoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate.
What is the SMILES notation for ethyl 3-[1-(4-methoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate?
The canonical SMILES for ethyl 3-[1-(4-methoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate is CCOC(=O)c1cccc(NC(=S)NC(CC)c2ccc(OC)cc2)c1C.
What is the InChIKey of ethyl 3-[1-(4-methoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate?
The InChIKey is CNOWMMJGKWDWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-5-18(15-10-12-16(25-4)13-11-15)22-21(27)23-19-9-7-8-17(14(19)3)20(24)26-6-2/h7-13,18H,5-6H2,1-4H3,(H2,22,23,27).
What are the key properties of ethyl 3-[1-(4-methoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate?
ethyl 3-[1-(4-methoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate has a molecular weight of 386.52 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(4-methoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate is sourced from PubChem (CID 133215531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).