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

C18H19N4O2S+ — CID 53277624

IUPAC1-benzyl-1-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-phenylthiourea
SMILESC[n+]1[nH]oc(=O)c1CN(Cc1ccccc1)C(=S)Nc1ccccc1
InChIInChI=1S/C18H18N4O2S/c1-21-16(17(23)24-20-21)13-22(12-14-8-4-2-5-9-14)18(25)19-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H-,19,20,23,25)/p+1
InChIKeyCTADCVFMBXMACF-UHFFFAOYSA-O
MW355.44 g/mol
LogP2.19
Rot. Bonds5

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

1-benzyl-1-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-phenylthiourea (PubChem CID 53277624) has the molecular formula C18H19N4O2S+ and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-benzyl-1-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-benzyl-1-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-phenylthiourea
PubChem CID53277624
Molecular FormulaC18H19N4O2S+
Molecular Weight355.44 g/mol
Exact Mass355.12
IUPAC Name1-benzyl-1-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-phenylthiourea
SMILESC[n+]1[nH]oc(=O)c1CN(Cc1ccccc1)C(=S)Nc1ccccc1
InChIInChI=1S/C18H18N4O2S/c1-21-16(17(23)24-20-21)13-22(12-14-8-4-2-5-9-14)18(25)19-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H-,19,20,23,25)/p+1
InChIKeyCTADCVFMBXMACF-UHFFFAOYSA-O
XLogP2.19
TPSA65.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.19
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-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]thiourea
CID 53289531
1-benzyl-1-ethyl-3-phenylthiourea
CID 3561753
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
N-[3-(dibenzylcarbamothioylamino)phenyl]propanamide
CID 17382537
1-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylthiourea
CID 1146285
1-benzyl-3-(4-chlorophenyl)-1-(2-methylpropyl)thiourea
CID 3380711
1-benzyl-3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]thiourea
CID 4294910
1,1-dibenzyl-3-(2-methylphenyl)thiourea
CID 8619937
1-benzyl-3-(4-fluorophenyl)-1-(2-methoxyethyl)thiourea
CID 7967857
1-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(4-phenoxyphenyl)thiourea
CID 4276665
1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea
CID 1133569

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-phenylthiourea?
The IUPAC name of 1-benzyl-1-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-phenylthiourea (CID 53277624) is 1-benzyl-1-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-benzyl-1-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-benzyl-1-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-phenylthiourea is C[n+]1[nH]oc(=O)c1CN(Cc1ccccc1)C(=S)Nc1ccccc1.
What is the InChIKey of 1-benzyl-1-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-phenylthiourea?
The InChIKey is CTADCVFMBXMACF-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18N4O2S/c1-21-16(17(23)24-20-21)13-22(12-14-8-4-2-5-9-14)18(25)19-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H-,19,20,23,25)/p+1.
What are the key properties of 1-benzyl-1-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-phenylthiourea?
1-benzyl-1-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-phenylthiourea has a molecular weight of 355.44 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-phenylthiourea is sourced from PubChem (CID 53277624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).