ethyl 3-[[(1R)-1-(4-tert-butylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate

C23H30N2O2S — CID 100619540

IUPACethyl 3-[[(1R)-1-(4-tert-butylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=S)N[C@H](C)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C23H30N2O2S/c1-7-27-21(26)19-9-8-10-20(15(19)2)25-22(28)24-16(3)17-11-13-18(14-12-17)23(4,5)6/h8-14,16H,7H2,1-6H3,(H2,24,25,28)/t16-/m1/s1
InChIKeyDUCCQMYNQUOXAZ-MRXNPFEDSA-N
MW398.57 g/mol
LogP5.52
Rot. Bonds5

About ethyl 3-[[(1R)-1-(4-tert-butylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate

ethyl 3-[[(1R)-1-(4-tert-butylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate (PubChem CID 100619540) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is ethyl 3-[[(1R)-1-(4-tert-butylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[[(1R)-1-(4-tert-butylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate
PubChem CID100619540
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Nameethyl 3-[[(1R)-1-(4-tert-butylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=S)N[C@H](C)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C23H30N2O2S/c1-7-27-21(26)19-9-8-10-20(15(19)2)25-22(28)24-16(3)17-11-13-18(14-12-17)23(4,5)6/h8-14,16H,7H2,1-6H3,(H2,24,25,28)/t16-/m1/s1
InChIKeyDUCCQMYNQUOXAZ-MRXNPFEDSA-N
XLogP5.52
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-3-[(4-methyl-4-phenylpentan-2-yl)carbamothioylamino]benzoate
CID 133154925
ethyl 3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate
CID 100648134
ethyl 3-[[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]carbamothioylamino]-2-methylbenzoate
CID 100656864
ethyl 3-[1-(4-methoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate
CID 133215531
ethyl 3-[[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]carbamothioylamino]-2-methylbenzoate
CID 100746949
ethyl 2-[[1-[(4-tert-butylbenzoyl)amino]-2,2,2-trichloroethyl]carbamothioylamino]benzoate
CID 18839539
methyl 2-methyl-3-[[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]carbamothioylamino]benzoate
CID 100712689
ethyl 3-(cyclooctylcarbamothioylamino)-2-methylbenzoate
CID 100663642
ethyl 3-methyl-4-[[(1R)-1-phenylethyl]carbamothioylamino]benzoate
CID 100583539
ethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate
CID 100644974
ethyl 2-[[2-oxo-2-(1-phenylethylamino)ethyl]amino]benzoate
CID 108997359
ethyl 3-[(2-chlorophenyl)methylcarbamothioylamino]-2-methylbenzoate
CID 100606790

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1R)-1-(4-tert-butylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate?
The IUPAC name of ethyl 3-[[(1R)-1-(4-tert-butylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate (CID 100619540) is ethyl 3-[[(1R)-1-(4-tert-butylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate.
What is the SMILES notation for ethyl 3-[[(1R)-1-(4-tert-butylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate?
The canonical SMILES for ethyl 3-[[(1R)-1-(4-tert-butylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate is CCOC(=O)c1cccc(NC(=S)N[C@H](C)c2ccc(C(C)(C)C)cc2)c1C.
What is the InChIKey of ethyl 3-[[(1R)-1-(4-tert-butylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate?
The InChIKey is DUCCQMYNQUOXAZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-7-27-21(26)19-9-8-10-20(15(19)2)25-22(28)24-16(3)17-11-13-18(14-12-17)23(4,5)6/h8-14,16H,7H2,1-6H3,(H2,24,25,28)/t16-/m1/s1.
What are the key properties of ethyl 3-[[(1R)-1-(4-tert-butylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate?
ethyl 3-[[(1R)-1-(4-tert-butylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate has a molecular weight of 398.57 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1R)-1-(4-tert-butylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate is sourced from PubChem (CID 100619540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).