1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-1-prop-2-enylthiourea

C16H20N4O3S — CID 17275889

IUPAC1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-1-prop-2-enylthiourea
SMILESC=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=S)NC
InChIInChI=1S/C16H20N4O3S/c1-5-8-20(16(24)17-2)10-14-18-15(19-23-14)11-6-7-12(21-3)13(9-11)22-4/h5-7,9H,1,8,10H2,2-4H3,(H,17,24)
InChIKeyOMLNOOKFDGTOHR-UHFFFAOYSA-N
MW348.43 g/mol
LogP2.25
Rot. Bonds7

About 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-1-prop-2-enylthiourea

1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-1-prop-2-enylthiourea (PubChem CID 17275889) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-1-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-1-prop-2-enylthiourea
PubChem CID17275889
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-1-prop-2-enylthiourea
SMILESC=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=S)NC
InChIInChI=1S/C16H20N4O3S/c1-5-8-20(16(24)17-2)10-14-18-15(19-23-14)11-6-7-12(21-3)13(9-11)22-4/h5-7,9H,1,8,10H2,2-4H3,(H,17,24)
InChIKeyOMLNOOKFDGTOHR-UHFFFAOYSA-N
XLogP2.25
TPSA72.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylbenzamide
CID 18524783
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-methoxyphenyl)-N-prop-2-enylacetamide
CID 8874568
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylphenyl)-1-prop-2-enylurea
CID 3164461
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-N-prop-2-enylpropanamide
CID 8836373
5-chloro-2-methoxy-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylbenzamide
CID 8875248
2,4-dimethoxy-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylbenzamide
CID 8836015
3-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-prop-2-enylurea
CID 8895595
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-4-methoxybenzamide
CID 6494677
3-tert-butyl-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea
CID 8895882
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(4-fluorophenyl)urea
CID 17275398
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethylfuran-2-carboxamide
CID 6485239
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-prop-2-enylurea
CID 3164426

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-1-prop-2-enylthiourea?
The IUPAC name of 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-1-prop-2-enylthiourea (CID 17275889) is 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-1-prop-2-enylthiourea.
What is the SMILES notation for 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-1-prop-2-enylthiourea?
The canonical SMILES for 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-1-prop-2-enylthiourea is C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=S)NC.
What is the InChIKey of 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-1-prop-2-enylthiourea?
The InChIKey is OMLNOOKFDGTOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-5-8-20(16(24)17-2)10-14-18-15(19-23-14)11-6-7-12(21-3)13(9-11)22-4/h5-7,9H,1,8,10H2,2-4H3,(H,17,24).
What are the key properties of 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-1-prop-2-enylthiourea?
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-1-prop-2-enylthiourea has a molecular weight of 348.43 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-1-prop-2-enylthiourea is sourced from PubChem (CID 17275889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).