3-benzyl-1-(2-methoxyethyl)-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]thiourea

C18H20N4O2S2 — CID 8678589

IUPAC3-benzyl-1-(2-methoxyethyl)-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]thiourea
SMILESCOCCN(Cc1nnc(-c2cccs2)o1)C(=S)NCc1ccccc1
InChIInChI=1S/C18H20N4O2S2/c1-23-10-9-22(18(25)19-12-14-6-3-2-4-7-14)13-16-20-21-17(24-16)15-8-5-11-26-15/h2-8,11H,9-10,12-13H2,1H3,(H,19,25)
InChIKeyBXPPQPVKLDGTEW-UHFFFAOYSA-N
MW388.52 g/mol
LogP3.32
Rot. Bonds8

About 3-benzyl-1-(2-methoxyethyl)-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]thiourea

3-benzyl-1-(2-methoxyethyl)-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]thiourea (PubChem CID 8678589) has the molecular formula C18H20N4O2S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 3-benzyl-1-(2-methoxyethyl)-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]thiourea.

Molecular Properties

Compound Name3-benzyl-1-(2-methoxyethyl)-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]thiourea
PubChem CID8678589
Molecular FormulaC18H20N4O2S2
Molecular Weight388.52 g/mol
Exact Mass388.10
IUPAC Name3-benzyl-1-(2-methoxyethyl)-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]thiourea
SMILESCOCCN(Cc1nnc(-c2cccs2)o1)C(=S)NCc1ccccc1
InChIInChI=1S/C18H20N4O2S2/c1-23-10-9-22(18(25)19-12-14-6-3-2-4-7-14)13-16-20-21-17(24-16)15-8-5-11-26-15/h2-8,11H,9-10,12-13H2,1H3,(H,19,25)
InChIKeyBXPPQPVKLDGTEW-UHFFFAOYSA-N
XLogP3.32
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-1-(2-methoxyethyl)-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]thiourea
CID 8678585
2-[2-methoxyethyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 9375414
4-ethoxy-3-methoxy-N-(2-methoxyethyl)-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 52895534
2-[2-methoxyethyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]-N-[(1S)-1-phenylethyl]acetamide
CID 9375346
2-[2-methoxyethyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]-N-[(1R)-1-phenylethyl]acetamide
CID 9375353
1-ethyl-N-(2-methoxyethyl)-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzotriazole-5-carboxamide
CID 9462932
(2R)-2-[2-methoxyethyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]-N-(methylcarbamoyl)propanamide
CID 9375100
(2R)-N-(2-methoxyethyl)-1-(thiophene-2-carbonyl)-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidine-2-carboxamide
CID 40938596
2-(methoxymethyl)-5-thiophen-2-yl-1,3,4-oxadiazole
CID 53017470
N-[(4-methylphenyl)methyl]-2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)acetamide
CID 53161973
2,6-dimethoxy-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 110322296
N-[(2-ethoxynaphthalen-1-yl)methyl]-2-methoxy-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 166193225

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(2-methoxyethyl)-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]thiourea?
The IUPAC name of 3-benzyl-1-(2-methoxyethyl)-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]thiourea (CID 8678589) is 3-benzyl-1-(2-methoxyethyl)-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]thiourea.
What is the SMILES notation for 3-benzyl-1-(2-methoxyethyl)-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]thiourea?
The canonical SMILES for 3-benzyl-1-(2-methoxyethyl)-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]thiourea is COCCN(Cc1nnc(-c2cccs2)o1)C(=S)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-(2-methoxyethyl)-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]thiourea?
The InChIKey is BXPPQPVKLDGTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S2/c1-23-10-9-22(18(25)19-12-14-6-3-2-4-7-14)13-16-20-21-17(24-16)15-8-5-11-26-15/h2-8,11H,9-10,12-13H2,1H3,(H,19,25).
What are the key properties of 3-benzyl-1-(2-methoxyethyl)-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]thiourea?
3-benzyl-1-(2-methoxyethyl)-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]thiourea has a molecular weight of 388.52 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(2-methoxyethyl)-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]thiourea is sourced from PubChem (CID 8678589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).