1-benzyl-3-ethyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]thiourea

C20H23N4O3S+ — CID 53289533

IUPAC1-benzyl-3-ethyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]thiourea
SMILESCCNC(=S)N(Cc1ccccc1)Cc1c(=O)o[nH][n+]1-c1ccc(OC)cc1
InChIInChI=1S/C20H22N4O3S/c1-3-21-20(28)23(13-15-7-5-4-6-8-15)14-18-19(25)27-22-24(18)16-9-11-17(26-2)12-10-16/h4-12H,3,13-14H2,1-2H3,(H-,21,22,25,28)/p+1
InChIKeyJLOJPZDYFIANSR-UHFFFAOYSA-O
MW399.50 g/mol
LogP2.15
Rot. Bonds7

About 1-benzyl-3-ethyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]thiourea

1-benzyl-3-ethyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]thiourea (PubChem CID 53289533) has the molecular formula C20H23N4O3S+ and a molecular weight of 399.50 g/mol. Its IUPAC name is 1-benzyl-3-ethyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-ethyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]thiourea
PubChem CID53289533
Molecular FormulaC20H23N4O3S+
Molecular Weight399.50 g/mol
Exact Mass399.15
IUPAC Name1-benzyl-3-ethyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]thiourea
SMILESCCNC(=S)N(Cc1ccccc1)Cc1c(=O)o[nH][n+]1-c1ccc(OC)cc1
InChIInChI=1S/C20H22N4O3S/c1-3-21-20(28)23(13-15-7-5-4-6-8-15)14-18-19(25)27-22-24(18)16-9-11-17(26-2)12-10-16/h4-12H,3,13-14H2,1-2H3,(H-,21,22,25,28)/p+1
InChIKeyJLOJPZDYFIANSR-UHFFFAOYSA-O
XLogP2.15
TPSA74.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-benzyl-3-ethyl-1-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]thiourea
CID 53289531
1-benzyl-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea
CID 17385327
1-(2-hydroxyethyl)-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-3-phenylthiourea
CID 53277673
1-(2-hydroxyethyl)-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-3-methylthiourea
CID 53289507
3-cyclopropyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-1-methylthiourea
CID 53277576
1-benzyl-1-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-phenylthiourea
CID 53277624
4-(aminomethyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
CID 53274061
N-cyclopropyl-4-fluoro-N-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]benzamide
CID 53289962
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea
CID 3432695
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-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
CID 1137517
N-methyl-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]-2-phenylacetamide
CID 53289832

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-ethyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]thiourea?
The IUPAC name of 1-benzyl-3-ethyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]thiourea (CID 53289533) is 1-benzyl-3-ethyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]thiourea.
What is the SMILES notation for 1-benzyl-3-ethyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]thiourea?
The canonical SMILES for 1-benzyl-3-ethyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]thiourea is CCNC(=S)N(Cc1ccccc1)Cc1c(=O)o[nH][n+]1-c1ccc(OC)cc1.
What is the InChIKey of 1-benzyl-3-ethyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]thiourea?
The InChIKey is JLOJPZDYFIANSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N4O3S/c1-3-21-20(28)23(13-15-7-5-4-6-8-15)14-18-19(25)27-22-24(18)16-9-11-17(26-2)12-10-16/h4-12H,3,13-14H2,1-2H3,(H-,21,22,25,28)/p+1.
What are the key properties of 1-benzyl-3-ethyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]thiourea?
1-benzyl-3-ethyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]thiourea has a molecular weight of 399.50 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-ethyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]thiourea is sourced from PubChem (CID 53289533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).