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

C19H22N2O3S — CID 100643341

IUPACethyl 3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)N[C@H](C)c2ccc(OC)cc2)c1
InChIInChI=1S/C19H22N2O3S/c1-4-24-18(22)15-6-5-7-16(12-15)21-19(25)20-13(2)14-8-10-17(23-3)11-9-14/h5-13H,4H2,1-3H3,(H2,20,21,25)/t13-/m1/s1
InChIKeyBXVBGGDZRMJTDV-CYBMUJFWSA-N
MW358.46 g/mol
LogP3.92
Rot. Bonds6

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

ethyl 3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamothioylamino]benzoate (PubChem CID 100643341) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is ethyl 3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamothioylamino]benzoate
PubChem CID100643341
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Nameethyl 3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)N[C@H](C)c2ccc(OC)cc2)c1
InChIInChI=1S/C19H22N2O3S/c1-4-24-18(22)15-6-5-7-16(12-15)21-19(25)20-13(2)14-8-10-17(23-3)11-9-14/h5-13H,4H2,1-3H3,(H2,20,21,25)/t13-/m1/s1
InChIKeyBXVBGGDZRMJTDV-CYBMUJFWSA-N
XLogP3.92
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate
CID 100644974
ethyl 3-[1-(4-fluorophenyl)ethylcarbamothioylamino]benzoate
CID 133215346
ethyl 4-[1-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate
CID 133215252
ethyl 3-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 19687779
ethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate
CID 17298093
ethyl 3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamothioylamino]benzoate
CID 100670557
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 100643661
methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate
CID 100646498
methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate
CID 100729887
ethyl 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100660960
ethyl 3-(1-methoxybutan-2-ylcarbamothioylamino)benzoate
CID 3830861
ethyl 3-[[(1S)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate
CID 100735642

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamothioylamino]benzoate (CID 100643341) is ethyl 3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamothioylamino]benzoate is CCOC(=O)c1cccc(NC(=S)N[C@H](C)c2ccc(OC)cc2)c1.
What is the InChIKey of ethyl 3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamothioylamino]benzoate?
The InChIKey is BXVBGGDZRMJTDV-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-4-24-18(22)15-6-5-7-16(12-15)21-19(25)20-13(2)14-8-10-17(23-3)11-9-14/h5-13H,4H2,1-3H3,(H2,20,21,25)/t13-/m1/s1.
What are the key properties of ethyl 3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamothioylamino]benzoate?
ethyl 3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamothioylamino]benzoate has a molecular weight of 358.46 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamothioylamino]benzoate is sourced from PubChem (CID 100643341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).