ethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate

C19H22N2O2S — CID 100644974

IUPACethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)N[C@H](C)c2ccc(C)cc2)c1
InChIInChI=1S/C19H22N2O2S/c1-4-23-18(22)16-6-5-7-17(12-16)21-19(24)20-14(3)15-10-8-13(2)9-11-15/h5-12,14H,4H2,1-3H3,(H2,20,21,24)/t14-/m1/s1
InChIKeyGJDAGSDPAYGFNQ-CQSZACIVSA-N
MW342.46 g/mol
LogP4.22
Rot. Bonds5

About ethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate

ethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate (PubChem CID 100644974) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is ethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate
PubChem CID100644974
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Nameethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)N[C@H](C)c2ccc(C)cc2)c1
InChIInChI=1S/C19H22N2O2S/c1-4-23-18(22)16-6-5-7-17(12-16)21-19(24)20-14(3)15-10-8-13(2)9-11-15/h5-12,14H,4H2,1-3H3,(H2,20,21,24)/t14-/m1/s1
InChIKeyGJDAGSDPAYGFNQ-CQSZACIVSA-N
XLogP4.22
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate with MolForge

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Related Compounds

ethyl 3-[1-(4-fluorophenyl)ethylcarbamothioylamino]benzoate
CID 133215346
ethyl 3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamothioylamino]benzoate
CID 100643341
ethyl 3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamothioylamino]benzoate
CID 100670557
ethyl 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100660960
ethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate
CID 17298093
methyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamothioylamino]benzoate
CID 100650881
ethyl 2-chloro-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate
CID 133215297
ethyl 3-[[(R)-(3-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100727409
methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate
CID 100646498
ethyl 3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100747667
ethyl 3-[[(1S)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate
CID 100735642
methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate
CID 100729887

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate (CID 100644974) is ethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate is CCOC(=O)c1cccc(NC(=S)N[C@H](C)c2ccc(C)cc2)c1.
What is the InChIKey of ethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate?
The InChIKey is GJDAGSDPAYGFNQ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-4-23-18(22)16-6-5-7-17(12-16)21-19(24)20-14(3)15-10-8-13(2)9-11-15/h5-12,14H,4H2,1-3H3,(H2,20,21,24)/t14-/m1/s1.
What are the key properties of ethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate?
ethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate has a molecular weight of 342.46 g/mol, XLogP of 4.22, 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-methylphenyl)ethyl]carbamothioylamino]benzoate is sourced from PubChem (CID 100644974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).