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

C19H21N4O2S+ — CID 53289531

IUPAC1-benzyl-3-ethyl-1-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]thiourea
SMILESCCNC(=S)N(Cc1ccccc1)Cc1c(=O)o[nH][n+]1-c1ccccc1
InChIInChI=1S/C19H20N4O2S/c1-2-20-19(26)22(13-15-9-5-3-6-10-15)14-17-18(24)25-21-23(17)16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H-,20,21,24,26)/p+1
InChIKeyOZSSGTAMIARXMY-UHFFFAOYSA-O
MW369.47 g/mol
LogP2.14
Rot. Bonds6

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

1-benzyl-3-ethyl-1-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]thiourea (PubChem CID 53289531) has the molecular formula C19H21N4O2S+ and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-benzyl-3-ethyl-1-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-ethyl-1-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]thiourea
PubChem CID53289531
Molecular FormulaC19H21N4O2S+
Molecular Weight369.47 g/mol
Exact Mass369.14
IUPAC Name1-benzyl-3-ethyl-1-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]thiourea
SMILESCCNC(=S)N(Cc1ccccc1)Cc1c(=O)o[nH][n+]1-c1ccccc1
InChIInChI=1S/C19H20N4O2S/c1-2-20-19(26)22(13-15-9-5-3-6-10-15)14-17-18(24)25-21-23(17)16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H-,20,21,24,26)/p+1
InChIKeyOZSSGTAMIARXMY-UHFFFAOYSA-O
XLogP2.14
TPSA65.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]thiourea
CID 53289533
1-benzyl-1-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-phenylthiourea
CID 53277624
N-methyl-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]-2-phenylacetamide
CID 53289832
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-[(4-methoxyphenyl)methyl]thiourea
CID 17385327
3-[benzyl(ethylcarbamothioyl)amino]propanamide
CID 24540900
1-(2-hydroxyethyl)-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-3-methylthiourea
CID 53289507
1,1-dibenzyl-3-butylthiourea
CID 3522415
4-but-3-enyl-3-phenyl-2H-oxadiazol-3-ium-5-one
CID 134909830
4-[[(2-chlorophenyl)methylamino]methyl]-3-phenyl-2H-oxadiazol-3-ium-5-one
CID 53274213
1-benzyl-1-(furan-2-ylmethyl)-3-propylthiourea
CID 17385332
1-benzyl-1,3-bis(2-phenylethyl)thiourea
CID 7941441

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-ethyl-1-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]thiourea?
The IUPAC name of 1-benzyl-3-ethyl-1-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]thiourea (CID 53289531) is 1-benzyl-3-ethyl-1-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]thiourea.
What is the SMILES notation for 1-benzyl-3-ethyl-1-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]thiourea?
The canonical SMILES for 1-benzyl-3-ethyl-1-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]thiourea is CCNC(=S)N(Cc1ccccc1)Cc1c(=O)o[nH][n+]1-c1ccccc1.
What is the InChIKey of 1-benzyl-3-ethyl-1-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]thiourea?
The InChIKey is OZSSGTAMIARXMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20N4O2S/c1-2-20-19(26)22(13-15-9-5-3-6-10-15)14-17-18(24)25-21-23(17)16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H-,20,21,24,26)/p+1.
What are the key properties of 1-benzyl-3-ethyl-1-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]thiourea?
1-benzyl-3-ethyl-1-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]thiourea has a molecular weight of 369.47 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-ethyl-1-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]thiourea is sourced from PubChem (CID 53289531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).