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

C14H19N4O4S+ — CID 53289507

IUPAC1-(2-hydroxyethyl)-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-3-methylthiourea
SMILESCNC(=S)N(CCO)Cc1c(=O)o[nH][n+]1-c1ccc(OC)cc1
InChIInChI=1S/C14H18N4O4S/c1-15-14(23)17(7-8-19)9-12-13(20)22-16-18(12)10-3-5-11(21-2)6-4-10/h3-6,19H,7-9H2,1-2H3,(H-,15,16,20,23)/p+1
InChIKeyAELBGYHXLRXKSJ-UHFFFAOYSA-O
MW339.40 g/mol
LogP-0.45
Rot. Bonds6

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

1-(2-hydroxyethyl)-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-3-methylthiourea (PubChem CID 53289507) has the molecular formula C14H19N4O4S+ and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-3-methylthiourea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-3-methylthiourea
PubChem CID53289507
Molecular FormulaC14H19N4O4S+
Molecular Weight339.40 g/mol
Exact Mass339.11
IUPAC Name1-(2-hydroxyethyl)-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-3-methylthiourea
SMILESCNC(=S)N(CCO)Cc1c(=O)o[nH][n+]1-c1ccc(OC)cc1
InChIInChI=1S/C14H18N4O4S/c1-15-14(23)17(7-8-19)9-12-13(20)22-16-18(12)10-3-5-11(21-2)6-4-10/h3-6,19H,7-9H2,1-2H3,(H-,15,16,20,23)/p+1
InChIKeyAELBGYHXLRXKSJ-UHFFFAOYSA-O
XLogP-0.45
TPSA94.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 5-0.45
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-phenylthiourea
CID 53277673
1-benzyl-3-ethyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]thiourea
CID 53289533
3-cyclopropyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-1-methylthiourea
CID 53277576
1-benzyl-3-ethyl-1-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]thiourea
CID 53289531
N-cyclopropyl-4-fluoro-N-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]benzamide
CID 53289962
4-[[2-hydroxyethyl(phenylcarbamothioyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53277672
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-benzyl-1-(2-hydroxyethyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 18230960
3-(4-methoxyphenyl)-4-[(2-morpholin-4-ylethylamino)methyl]-2H-oxadiazol-3-ium-5-one
CID 53274419
3-(4-methoxyphenyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2H-oxadiazol-3-ium-5-one
CID 53294309
3-[cyclopropyl-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]amino]-1-phenylpyrrolidine-2,5-dione
CID 53291810
1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172277

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-methylthiourea?
The IUPAC name of 1-(2-hydroxyethyl)-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-3-methylthiourea (CID 53289507) is 1-(2-hydroxyethyl)-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-3-methylthiourea.
What is the SMILES notation for 1-(2-hydroxyethyl)-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-3-methylthiourea?
The canonical SMILES for 1-(2-hydroxyethyl)-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-3-methylthiourea is CNC(=S)N(CCO)Cc1c(=O)o[nH][n+]1-c1ccc(OC)cc1.
What is the InChIKey of 1-(2-hydroxyethyl)-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-3-methylthiourea?
The InChIKey is AELBGYHXLRXKSJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18N4O4S/c1-15-14(23)17(7-8-19)9-12-13(20)22-16-18(12)10-3-5-11(21-2)6-4-10/h3-6,19H,7-9H2,1-2H3,(H-,15,16,20,23)/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-methylthiourea?
1-(2-hydroxyethyl)-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-3-methylthiourea has a molecular weight of 339.40 g/mol, XLogP of -0.45, 6 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-methylthiourea is sourced from PubChem (CID 53289507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).