4-[[2-hydroxyethyl(phenylcarbamothioyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

C19H20N4O4S — CID 53277672

IUPAC4-[[2-hydroxyethyl(phenylcarbamothioyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2CN(CCO)C(=S)Nc2ccccc2)cc1
InChIInChI=1S/C19H20N4O4S/c1-26-16-9-7-15(8-10-16)23-17(18(25)27-21-23)13-22(11-12-24)19(28)20-14-5-3-2-4-6-14/h2-10,24H,11-13H2,1H3,(H-,20,21,25,28)
InChIKeyTVTIFQMTCGQAMG-UHFFFAOYSA-N
MW400.46 g/mol
LogP1.22
Rot. Bonds7

About 4-[[2-hydroxyethyl(phenylcarbamothioyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

4-[[2-hydroxyethyl(phenylcarbamothioyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 53277672) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 4-[[2-hydroxyethyl(phenylcarbamothioyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[[2-hydroxyethyl(phenylcarbamothioyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
PubChem CID53277672
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name4-[[2-hydroxyethyl(phenylcarbamothioyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2CN(CCO)C(=S)Nc2ccccc2)cc1
InChIInChI=1S/C19H20N4O4S/c1-26-16-9-7-15(8-10-16)23-17(18(25)27-21-23)13-22(11-12-24)19(28)20-14-5-3-2-4-6-14/h2-10,24H,11-13H2,1H3,(H-,20,21,25,28)
InChIKeyTVTIFQMTCGQAMG-UHFFFAOYSA-N
XLogP1.22
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxyethyl(phenylcarbamothioyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-[[2-hydroxyethyl(phenylcarbamothioyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 53277672) is 4-[[2-hydroxyethyl(phenylcarbamothioyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[[2-hydroxyethyl(phenylcarbamothioyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[[2-hydroxyethyl(phenylcarbamothioyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2CN(CCO)C(=S)Nc2ccccc2)cc1.
What is the InChIKey of 4-[[2-hydroxyethyl(phenylcarbamothioyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is TVTIFQMTCGQAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-26-16-9-7-15(8-10-16)23-17(18(25)27-21-23)13-22(11-12-24)19(28)20-14-5-3-2-4-6-14/h2-10,24H,11-13H2,1H3,(H-,20,21,25,28).
What are the key properties of 4-[[2-hydroxyethyl(phenylcarbamothioyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
4-[[2-hydroxyethyl(phenylcarbamothioyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 400.46 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxyethyl(phenylcarbamothioyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53277672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).