1-(2-hydroxyethyl)-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-3-phenylthiourea

C19H21N4O4S+ — CID 53277673

IUPAC1-(2-hydroxyethyl)-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-3-phenylthiourea
SMILESCOc1ccc(-[n+]2[nH]oc(=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)/p+1
InChIKeyTVTIFQMTCGQAMG-UHFFFAOYSA-O
MW401.47 g/mol
LogP1.44
Rot. Bonds7

About 1-(2-hydroxyethyl)-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-3-phenylthiourea

1-(2-hydroxyethyl)-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-3-phenylthiourea (PubChem CID 53277673) has the molecular formula C19H21N4O4S+ and a molecular weight of 401.47 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-3-phenylthiourea
PubChem CID53277673
Molecular FormulaC19H21N4O4S+
Molecular Weight401.47 g/mol
Exact Mass401.13
IUPAC Name1-(2-hydroxyethyl)-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-3-phenylthiourea
SMILESCOc1ccc(-[n+]2[nH]oc(=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)/p+1
InChIKeyTVTIFQMTCGQAMG-UHFFFAOYSA-O
XLogP1.44
TPSA94.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-3-methylthiourea
CID 53289507
1-benzyl-3-ethyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]thiourea
CID 53289533
4-[[2-hydroxyethyl(phenylcarbamothioyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53277672
1-benzyl-1-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-phenylthiourea
CID 53277624
1-benzyl-3-ethyl-1-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]thiourea
CID 53289531
2-(4-methoxy-N-[2-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2-oxoethyl]anilino)acetic acid
CID 53277596
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-phenylthiourea
CID 1149700
1-(2-hydroxyethyl)-3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1374886
1-benzyl-1-(2-hydroxyethyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 18230960
3-(4-fluorophenyl)-1-(2-hydroxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1137547
1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea
CID 1138312
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methoxyphenyl)thiourea
CID 1137300

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-3-phenylthiourea?
The IUPAC name of 1-(2-hydroxyethyl)-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-3-phenylthiourea (CID 53277673) is 1-(2-hydroxyethyl)-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-3-phenylthiourea.
What is the SMILES notation for 1-(2-hydroxyethyl)-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-3-phenylthiourea?
The canonical SMILES for 1-(2-hydroxyethyl)-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-3-phenylthiourea is COc1ccc(-[n+]2[nH]oc(=O)c2CN(CCO)C(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-(2-hydroxyethyl)-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-3-phenylthiourea?
The InChIKey is TVTIFQMTCGQAMG-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 1-(2-hydroxyethyl)-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-3-phenylthiourea?
1-(2-hydroxyethyl)-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-3-phenylthiourea has a molecular weight of 401.47 g/mol, XLogP of 1.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-3-phenylthiourea is sourced from PubChem (CID 53277673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).