ethyl 4-[2-(4-hydroxyphenyl)ethylcarbamothioylamino]benzoate

C18H20N2O3S — CID 5100740

IUPACethyl 4-[2-(4-hydroxyphenyl)ethylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCCc2ccc(O)cc2)cc1
InChIInChI=1S/C18H20N2O3S/c1-2-23-17(22)14-5-7-15(8-6-14)20-18(24)19-12-11-13-3-9-16(21)10-4-13/h3-10,21H,2,11-12H2,1H3,(H2,19,20,24)
InChIKeyOPGUKERZUMVDAI-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.10
Rot. Bonds6

About ethyl 4-[2-(4-hydroxyphenyl)ethylcarbamothioylamino]benzoate

ethyl 4-[2-(4-hydroxyphenyl)ethylcarbamothioylamino]benzoate (PubChem CID 5100740) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is ethyl 4-[2-(4-hydroxyphenyl)ethylcarbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-hydroxyphenyl)ethylcarbamothioylamino]benzoate
PubChem CID5100740
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Nameethyl 4-[2-(4-hydroxyphenyl)ethylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCCc2ccc(O)cc2)cc1
InChIInChI=1S/C18H20N2O3S/c1-2-23-17(22)14-5-7-15(8-6-14)20-18(24)19-12-11-13-3-9-16(21)10-4-13/h3-10,21H,2,11-12H2,1H3,(H2,19,20,24)
InChIKeyOPGUKERZUMVDAI-UHFFFAOYSA-N
XLogP3.10
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(propylcarbamothioylamino)benzoate
CID 2168805
ethyl 4-[2-(4-ethoxyphenyl)ethylcarbamoylamino]benzoate
CID 3740892
ethyl 4-(3-ethoxypropylcarbamothioylamino)benzoate
CID 4668305
ethyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108948485
ethyl 4-[[(4-hydroxybenzoyl)amino]carbamoylamino]benzoate
CID 134119432
ethyl 4-[[3-[2-(4-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108948861
ethyl 4-[2-(3-methylphenyl)ethylcarbamoylamino]benzoate
CID 108900678
ethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate
CID 100583809
ethyl 4-[3-(4-propylpiperazin-1-yl)propylcarbamothioylamino]benzoate
CID 5079820
ethyl 4-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate
CID 100591857
ethyl 4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoate
CID 3371575
methyl 4-[2-(3,4-dichlorophenyl)ethylcarbamothioylamino]benzoate
CID 3693227

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-hydroxyphenyl)ethylcarbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[2-(4-hydroxyphenyl)ethylcarbamothioylamino]benzoate (CID 5100740) is ethyl 4-[2-(4-hydroxyphenyl)ethylcarbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[2-(4-hydroxyphenyl)ethylcarbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[2-(4-hydroxyphenyl)ethylcarbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NCCc2ccc(O)cc2)cc1.
What is the InChIKey of ethyl 4-[2-(4-hydroxyphenyl)ethylcarbamothioylamino]benzoate?
The InChIKey is OPGUKERZUMVDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-2-23-17(22)14-5-7-15(8-6-14)20-18(24)19-12-11-13-3-9-16(21)10-4-13/h3-10,21H,2,11-12H2,1H3,(H2,19,20,24).
What are the key properties of ethyl 4-[2-(4-hydroxyphenyl)ethylcarbamothioylamino]benzoate?
ethyl 4-[2-(4-hydroxyphenyl)ethylcarbamothioylamino]benzoate has a molecular weight of 344.44 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-hydroxyphenyl)ethylcarbamothioylamino]benzoate is sourced from PubChem (CID 5100740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).