1-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea

C17H19N3O3S — CID 2978505

IUPAC1-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea
SMILESCOc1ccc(C2=NOC(CNC(=S)NCc3ccco3)C2)cc1
InChIInChI=1S/C17H19N3O3S/c1-21-13-6-4-12(5-7-13)16-9-15(23-20-16)11-19-17(24)18-10-14-3-2-8-22-14/h2-8,15H,9-11H2,1H3,(H2,18,19,24)
InChIKeyTUELBWBWXCNRGK-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.45
Rot. Bonds6

About 1-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea

1-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea (PubChem CID 2978505) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea
PubChem CID2978505
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name1-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea
SMILESCOc1ccc(C2=NOC(CNC(=S)NCc3ccco3)C2)cc1
InChIInChI=1S/C17H19N3O3S/c1-21-13-6-4-12(5-7-13)16-9-15(23-20-16)11-19-17(24)18-10-14-3-2-8-22-14/h2-8,15H,9-11H2,1H3,(H2,18,19,24)
InChIKeyTUELBWBWXCNRGK-UHFFFAOYSA-N
XLogP2.45
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea (CID 2978505) is 1-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea is COc1ccc(C2=NOC(CNC(=S)NCc3ccco3)C2)cc1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea?
The InChIKey is TUELBWBWXCNRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-21-13-6-4-12(5-7-13)16-9-15(23-20-16)11-19-17(24)18-10-14-3-2-8-22-14/h2-8,15H,9-11H2,1H3,(H2,18,19,24).
What are the key properties of 1-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea?
1-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea has a molecular weight of 345.42 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea is sourced from PubChem (CID 2978505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).