ethyl 3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate

C21H26N2O2S — CID 100648134

IUPACethyl 3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=S)N[C@H](C)c2ccc(C)cc2C)c1C
InChIInChI=1S/C21H26N2O2S/c1-6-25-20(24)18-8-7-9-19(15(18)4)23-21(26)22-16(5)17-11-10-13(2)12-14(17)3/h7-12,16H,6H2,1-5H3,(H2,22,23,26)/t16-/m1/s1
InChIKeyWPMBJCANSITBTP-MRXNPFEDSA-N
MW370.52 g/mol
LogP4.84
Rot. Bonds5

About ethyl 3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate

ethyl 3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate (PubChem CID 100648134) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is ethyl 3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate
PubChem CID100648134
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Nameethyl 3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=S)N[C@H](C)c2ccc(C)cc2C)c1C
InChIInChI=1S/C21H26N2O2S/c1-6-25-20(24)18-8-7-9-19(15(18)4)23-21(26)22-16(5)17-11-10-13(2)12-14(17)3/h7-12,16H,6H2,1-5H3,(H2,22,23,26)/t16-/m1/s1
InChIKeyWPMBJCANSITBTP-MRXNPFEDSA-N
XLogP4.84
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.84
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-[[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]carbamothioylamino]-2-methylbenzoate
CID 100746949
ethyl 4-[1-(2,4-dimethylphenyl)ethylcarbamothioylamino]-3-methylbenzoate
CID 133215392
ethyl 3-[[(1R)-1-(4-tert-butylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate
CID 100619540
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-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate
CID 132653597
ethyl 2-methyl-3-[(4-methyl-4-phenylpentan-2-yl)carbamothioylamino]benzoate
CID 133154925
ethyl 3-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4-methylbenzoate
CID 133154428
1-[1-(2,4-dimethylphenyl)ethyl]-3-(2-methoxyphenyl)thiourea
CID 19675228
ethyl 3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamothioylamino]benzoate
CID 100670557
ethyl 3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate
CID 92674298
ethyl 3-(cyclooctylcarbamothioylamino)-2-methylbenzoate
CID 100663642

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate?
The IUPAC name of ethyl 3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate (CID 100648134) is ethyl 3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate.
What is the SMILES notation for ethyl 3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate?
The canonical SMILES for ethyl 3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate is CCOC(=O)c1cccc(NC(=S)N[C@H](C)c2ccc(C)cc2C)c1C.
What is the InChIKey of ethyl 3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate?
The InChIKey is WPMBJCANSITBTP-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-6-25-20(24)18-8-7-9-19(15(18)4)23-21(26)22-16(5)17-11-10-13(2)12-14(17)3/h7-12,16H,6H2,1-5H3,(H2,22,23,26)/t16-/m1/s1.
What are the key properties of ethyl 3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate?
ethyl 3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate has a molecular weight of 370.52 g/mol, XLogP of 4.84, 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-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate is sourced from PubChem (CID 100648134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).