1-(3-methoxypropyl)-3-(1,2-oxazol-3-yl)thiourea

C8H13N3O2S — CID 19686898

IUPAC1-(3-methoxypropyl)-3-(1,2-oxazol-3-yl)thiourea
SMILESCOCCCNC(=S)Nc1ccon1
InChIInChI=1S/C8H13N3O2S/c1-12-5-2-4-9-8(14)10-7-3-6-13-11-7/h3,6H,2,4-5H2,1H3,(H2,9,10,11,14)
InChIKeyIANZJPHAOFVWBX-UHFFFAOYSA-N
MW215.28 g/mol
LogP1.00
Rot. Bonds5

About 1-(3-methoxypropyl)-3-(1,2-oxazol-3-yl)thiourea

1-(3-methoxypropyl)-3-(1,2-oxazol-3-yl)thiourea (PubChem CID 19686898) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-(1,2-oxazol-3-yl)thiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-(1,2-oxazol-3-yl)thiourea
PubChem CID19686898
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Name1-(3-methoxypropyl)-3-(1,2-oxazol-3-yl)thiourea
SMILESCOCCCNC(=S)Nc1ccon1
InChIInChI=1S/C8H13N3O2S/c1-12-5-2-4-9-8(14)10-7-3-6-13-11-7/h3,6H,2,4-5H2,1H3,(H2,9,10,11,14)
InChIKeyIANZJPHAOFVWBX-UHFFFAOYSA-N
XLogP1.00
TPSA59.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-(1,2-oxazol-3-yl)thiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-(1,2-oxazol-3-yl)thiourea (CID 19686898) is 1-(3-methoxypropyl)-3-(1,2-oxazol-3-yl)thiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-(1,2-oxazol-3-yl)thiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-(1,2-oxazol-3-yl)thiourea is COCCCNC(=S)Nc1ccon1.
What is the InChIKey of 1-(3-methoxypropyl)-3-(1,2-oxazol-3-yl)thiourea?
The InChIKey is IANZJPHAOFVWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-12-5-2-4-9-8(14)10-7-3-6-13-11-7/h3,6H,2,4-5H2,1H3,(H2,9,10,11,14).
What are the key properties of 1-(3-methoxypropyl)-3-(1,2-oxazol-3-yl)thiourea?
1-(3-methoxypropyl)-3-(1,2-oxazol-3-yl)thiourea has a molecular weight of 215.28 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-(1,2-oxazol-3-yl)thiourea is sourced from PubChem (CID 19686898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).