ethyl 3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]carbamothioylamino]-4-methylbenzoate

C22H28N2O3S — CID 100752691

IUPACethyl 3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]carbamothioylamino]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=S)N[C@H](C)COc2ccc(C)c(C)c2)c1
InChIInChI=1S/C22H28N2O3S/c1-6-26-21(25)18-9-7-15(3)20(12-18)24-22(28)23-17(5)13-27-19-10-8-14(2)16(4)11-19/h7-12,17H,6,13H2,1-5H3,(H2,23,24,28)/t17-/m1/s1
InChIKeySIRNOPAVWOISJY-QGZVFWFLSA-N
MW400.54 g/mol
LogP4.54
Rot. Bonds7

About ethyl 3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]carbamothioylamino]-4-methylbenzoate

ethyl 3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]carbamothioylamino]-4-methylbenzoate (PubChem CID 100752691) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is ethyl 3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]carbamothioylamino]-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]carbamothioylamino]-4-methylbenzoate
PubChem CID100752691
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Nameethyl 3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]carbamothioylamino]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=S)N[C@H](C)COc2ccc(C)c(C)c2)c1
InChIInChI=1S/C22H28N2O3S/c1-6-26-21(25)18-9-7-15(3)20(12-18)24-22(28)23-17(5)13-27-19-10-8-14(2)16(4)11-19/h7-12,17H,6,13H2,1-5H3,(H2,23,24,28)/t17-/m1/s1
InChIKeySIRNOPAVWOISJY-QGZVFWFLSA-N
XLogP4.54
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.54
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

1-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(2,5-dimethylphenyl)thiourea
CID 100752115
ethyl 3-methyl-4-(1-phenoxypropan-2-ylcarbamothioylamino)benzoate
CID 133217099
ethyl 4-methyl-3-(4-phenylbutan-2-ylcarbamothioylamino)benzoate
CID 133215847
ethyl 3-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4-methylbenzoate
CID 133154428
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3,4-dimethylphenyl)thiourea
CID 100752144
4-[1-(3,4-dimethylphenoxy)propan-2-ylcarbamothioylamino]-N,N-dimethylbenzamide
CID 133230996
4-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]carbamothioylamino]-N,N-dimethylbenzamide
CID 100752898
methyl 4-methyl-3-(pentan-2-ylcarbamothioylamino)benzoate
CID 133184077
methyl 4-methyl-3-[[(2S)-pentan-2-yl]carbamothioylamino]benzoate
CID 100609710
ethyl 3-[1-(3,4-diethoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate
CID 133216979
1-(2,4-difluorophenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea
CID 100752508
ethyl 3-(tert-butylcarbamothioylamino)-4-methylbenzoate
CID 100582113

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]carbamothioylamino]-4-methylbenzoate?
The IUPAC name of ethyl 3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]carbamothioylamino]-4-methylbenzoate (CID 100752691) is ethyl 3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]carbamothioylamino]-4-methylbenzoate.
What is the SMILES notation for ethyl 3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]carbamothioylamino]-4-methylbenzoate?
The canonical SMILES for ethyl 3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]carbamothioylamino]-4-methylbenzoate is CCOC(=O)c1ccc(C)c(NC(=S)N[C@H](C)COc2ccc(C)c(C)c2)c1.
What is the InChIKey of ethyl 3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]carbamothioylamino]-4-methylbenzoate?
The InChIKey is SIRNOPAVWOISJY-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-6-26-21(25)18-9-7-15(3)20(12-18)24-22(28)23-17(5)13-27-19-10-8-14(2)16(4)11-19/h7-12,17H,6,13H2,1-5H3,(H2,23,24,28)/t17-/m1/s1.
What are the key properties of ethyl 3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]carbamothioylamino]-4-methylbenzoate?
ethyl 3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]carbamothioylamino]-4-methylbenzoate has a molecular weight of 400.54 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]carbamothioylamino]-4-methylbenzoate is sourced from PubChem (CID 100752691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).