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

C23H30N2O2S — CID 133154925

IUPACethyl 2-methyl-3-[(4-methyl-4-phenylpentan-2-yl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NC(C)CC(C)(C)c2ccccc2)c1C
InChIInChI=1S/C23H30N2O2S/c1-6-27-21(26)19-13-10-14-20(17(19)3)25-22(28)24-16(2)15-23(4,5)18-11-8-7-9-12-18/h7-14,16H,6,15H2,1-5H3,(H2,24,25,28)
InChIKeyAXGZFZQNFAMZBI-UHFFFAOYSA-N
MW398.57 g/mol
LogP5.21
Rot. Bonds7

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

ethyl 2-methyl-3-[(4-methyl-4-phenylpentan-2-yl)carbamothioylamino]benzoate (PubChem CID 133154925) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is ethyl 2-methyl-3-[(4-methyl-4-phenylpentan-2-yl)carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-[(4-methyl-4-phenylpentan-2-yl)carbamothioylamino]benzoate
PubChem CID133154925
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Nameethyl 2-methyl-3-[(4-methyl-4-phenylpentan-2-yl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NC(C)CC(C)(C)c2ccccc2)c1C
InChIInChI=1S/C23H30N2O2S/c1-6-27-21(26)19-13-10-14-20(17(19)3)25-22(28)24-16(2)15-23(4,5)18-11-8-7-9-12-18/h7-14,16H,6,15H2,1-5H3,(H2,24,25,28)
InChIKeyAXGZFZQNFAMZBI-UHFFFAOYSA-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-[[(2S)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate
CID 100714231
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
methyl 3-[[(2R)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate
CID 100714162
ethyl 3-[[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]carbamothioylamino]-2-methylbenzoate
CID 100746949
ethyl 3-[[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]carbamothioylamino]-2-methylbenzoate
CID 100656864
1-(4-methylphenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100713378
ethyl 3-(benzylamino)-2-methylbenzoate
CID 5127212
ethyl 3-[1-(4-methoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate
CID 133215531
1-(3-methylphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154885
1-(2,6-difluorophenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100714050
1-(3-fluorophenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100713872

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-[(4-methyl-4-phenylpentan-2-yl)carbamothioylamino]benzoate?
The IUPAC name of ethyl 2-methyl-3-[(4-methyl-4-phenylpentan-2-yl)carbamothioylamino]benzoate (CID 133154925) is ethyl 2-methyl-3-[(4-methyl-4-phenylpentan-2-yl)carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 2-methyl-3-[(4-methyl-4-phenylpentan-2-yl)carbamothioylamino]benzoate?
The canonical SMILES for ethyl 2-methyl-3-[(4-methyl-4-phenylpentan-2-yl)carbamothioylamino]benzoate is CCOC(=O)c1cccc(NC(=S)NC(C)CC(C)(C)c2ccccc2)c1C.
What is the InChIKey of ethyl 2-methyl-3-[(4-methyl-4-phenylpentan-2-yl)carbamothioylamino]benzoate?
The InChIKey is AXGZFZQNFAMZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-6-27-21(26)19-13-10-14-20(17(19)3)25-22(28)24-16(2)15-23(4,5)18-11-8-7-9-12-18/h7-14,16H,6,15H2,1-5H3,(H2,24,25,28).
What are the key properties of ethyl 2-methyl-3-[(4-methyl-4-phenylpentan-2-yl)carbamothioylamino]benzoate?
ethyl 2-methyl-3-[(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 2-methyl-3-[(4-methyl-4-phenylpentan-2-yl)carbamothioylamino]benzoate is sourced from PubChem (CID 133154925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).