ethyl 3-methyl-4-[[(2S)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate

C23H30N2O2S — CID 100714231

IUPACethyl 3-methyl-4-[[(2S)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N[C@@H](C)CC(C)(C)c2ccccc2)c(C)c1
InChIInChI=1S/C23H30N2O2S/c1-6-27-21(26)18-12-13-20(16(2)14-18)25-22(28)24-17(3)15-23(4,5)19-10-8-7-9-11-19/h7-14,17H,6,15H2,1-5H3,(H2,24,25,28)/t17-/m0/s1
InChIKeyYTKOPNZIDNHCSG-KRWDZBQOSA-N
MW398.57 g/mol
LogP5.21
Rot. Bonds7

About ethyl 3-methyl-4-[[(2S)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate

ethyl 3-methyl-4-[[(2S)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate (PubChem CID 100714231) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is ethyl 3-methyl-4-[[(2S)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-methyl-4-[[(2S)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate
PubChem CID100714231
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Nameethyl 3-methyl-4-[[(2S)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N[C@@H](C)CC(C)(C)c2ccccc2)c(C)c1
InChIInChI=1S/C23H30N2O2S/c1-6-27-21(26)18-12-13-20(16(2)14-18)25-22(28)24-17(3)15-23(4,5)19-10-8-7-9-11-19/h7-14,17H,6,15H2,1-5H3,(H2,24,25,28)/t17-/m0/s1
InChIKeyYTKOPNZIDNHCSG-KRWDZBQOSA-N
XLogP5.21
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 55.21
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 3-methyl-4-(1-phenoxypropan-2-ylcarbamothioylamino)benzoate
CID 133217099
ethyl 3-methyl-4-[[(1R)-1-phenylethyl]carbamothioylamino]benzoate
CID 100583539
ethyl 2-methyl-3-[(4-methyl-4-phenylpentan-2-yl)carbamothioylamino]benzoate
CID 133154925
methyl 3-[[(2R)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate
CID 100714162
ethyl 4-methyl-3-(4-phenylbutan-2-ylcarbamothioylamino)benzoate
CID 133215847
ethyl 4-[1-(2,4-dimethylphenyl)ethylcarbamothioylamino]-3-methylbenzoate
CID 133215392
ethyl 4-[1-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate
CID 133215252
ethyl 4-[[(1S)-1-(2,4-dimethylphenyl)propyl]carbamothioylamino]-3-methylbenzoate
CID 100732969
ethyl 4-(2,2-dimethylpropanoylamino)-3-methylbenzoate
CID 99771150
1-(4-methylphenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100713378
ethyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]-3-methylbenzoate
CID 100591277
ethyl 3-(tert-butylcarbamothioylamino)-4-methylbenzoate
CID 100582113

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-[[(2S)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 3-methyl-4-[[(2S)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate (CID 100714231) is ethyl 3-methyl-4-[[(2S)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 3-methyl-4-[[(2S)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 3-methyl-4-[[(2S)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)N[C@@H](C)CC(C)(C)c2ccccc2)c(C)c1.
What is the InChIKey of ethyl 3-methyl-4-[[(2S)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate?
The InChIKey is YTKOPNZIDNHCSG-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-6-27-21(26)18-12-13-20(16(2)14-18)25-22(28)24-17(3)15-23(4,5)19-10-8-7-9-11-19/h7-14,17H,6,15H2,1-5H3,(H2,24,25,28)/t17-/m0/s1.
What are the key properties of ethyl 3-methyl-4-[[(2S)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate?
ethyl 3-methyl-4-[[(2S)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate has a molecular weight of 398.57 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-[[(2S)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate is sourced from PubChem (CID 100714231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).