ethyl 3-[[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]carbamothioylamino]-2-methylbenzoate

C23H30N2O3S — CID 100656864

IUPACethyl 3-[[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]carbamothioylamino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=S)N[C@@H](CC(C)C)c2ccc(OC)cc2)c1C
InChIInChI=1S/C23H30N2O3S/c1-6-28-22(26)19-8-7-9-20(16(19)4)24-23(29)25-21(14-15(2)3)17-10-12-18(27-5)13-11-17/h7-13,15,21H,6,14H2,1-5H3,(H2,24,25,29)/t21-/m0/s1
InChIKeyPFQMXCWCSDRYOM-NRFANRHFSA-N
MW414.57 g/mol
LogP5.25
Rot. Bonds8

About ethyl 3-[[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]carbamothioylamino]-2-methylbenzoate

ethyl 3-[[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]carbamothioylamino]-2-methylbenzoate (PubChem CID 100656864) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is ethyl 3-[[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]carbamothioylamino]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]carbamothioylamino]-2-methylbenzoate
PubChem CID100656864
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Nameethyl 3-[[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]carbamothioylamino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=S)N[C@@H](CC(C)C)c2ccc(OC)cc2)c1C
InChIInChI=1S/C23H30N2O3S/c1-6-28-22(26)19-8-7-9-20(16(19)4)24-23(29)25-21(14-15(2)3)17-10-12-18(27-5)13-11-17/h7-13,15,21H,6,14H2,1-5H3,(H2,24,25,29)/t21-/m0/s1
InChIKeyPFQMXCWCSDRYOM-NRFANRHFSA-N
XLogP5.25
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 55.25
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-[1-(4-methoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate
CID 133215531
ethyl 3-[[(1R)-1-(4-tert-butylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate
CID 100619540
ethyl 3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate
CID 100648134
1-(4-ethoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 100655920
1-(3-ethoxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 133215662
1-[1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-methylphenyl)thiourea
CID 133215619
1-(4-ethylphenyl)-3-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 100656058
ethyl 3-[[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]carbamothioylamino]-2-methylbenzoate
CID 100746949
ethyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate
CID 100681834
ethyl 2-methyl-3-[(4-methyl-4-phenylpentan-2-yl)carbamothioylamino]benzoate
CID 133154925
methyl 2-methyl-3-[[(1S)-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate
CID 100745114
ethyl 4-[1-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate
CID 133215252

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]carbamothioylamino]-2-methylbenzoate?
The IUPAC name of ethyl 3-[[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]carbamothioylamino]-2-methylbenzoate (CID 100656864) is ethyl 3-[[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]carbamothioylamino]-2-methylbenzoate.
What is the SMILES notation for ethyl 3-[[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]carbamothioylamino]-2-methylbenzoate?
The canonical SMILES for ethyl 3-[[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]carbamothioylamino]-2-methylbenzoate is CCOC(=O)c1cccc(NC(=S)N[C@@H](CC(C)C)c2ccc(OC)cc2)c1C.
What is the InChIKey of ethyl 3-[[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]carbamothioylamino]-2-methylbenzoate?
The InChIKey is PFQMXCWCSDRYOM-NRFANRHFSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-6-28-22(26)19-8-7-9-20(16(19)4)24-23(29)25-21(14-15(2)3)17-10-12-18(27-5)13-11-17/h7-13,15,21H,6,14H2,1-5H3,(H2,24,25,29)/t21-/m0/s1.
What are the key properties of ethyl 3-[[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]carbamothioylamino]-2-methylbenzoate?
ethyl 3-[[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]carbamothioylamino]-2-methylbenzoate has a molecular weight of 414.57 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]carbamothioylamino]-2-methylbenzoate is sourced from PubChem (CID 100656864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).