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

C5H7N3OS — CID 19686891

IUPAC1-methyl-3-(1,2-oxazol-3-yl)thiourea
SMILESCNC(=S)Nc1ccon1
InChIInChI=1S/C5H7N3OS/c1-6-5(10)7-4-2-3-9-8-4/h2-3H,1H3,(H2,6,7,8,10)
InChIKeySZJQEVKFCFNKKB-UHFFFAOYSA-N
MW157.20 g/mol
LogP0.59
Rot. Bonds1

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

1-methyl-3-(1,2-oxazol-3-yl)thiourea (PubChem CID 19686891) has the molecular formula C5H7N3OS and a molecular weight of 157.20 g/mol. Its IUPAC name is 1-methyl-3-(1,2-oxazol-3-yl)thiourea.

Molecular Properties

Compound Name1-methyl-3-(1,2-oxazol-3-yl)thiourea
PubChem CID19686891
Molecular FormulaC5H7N3OS
Molecular Weight157.20 g/mol
Exact Mass157.03
IUPAC Name1-methyl-3-(1,2-oxazol-3-yl)thiourea
SMILESCNC(=S)Nc1ccon1
InChIInChI=1S/C5H7N3OS/c1-6-5(10)7-4-2-3-9-8-4/h2-3H,1H3,(H2,6,7,8,10)
InChIKeySZJQEVKFCFNKKB-UHFFFAOYSA-N
XLogP0.59
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.20
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-3-(1,2-oxazol-3-yl)thiourea?
The IUPAC name of 1-methyl-3-(1,2-oxazol-3-yl)thiourea (CID 19686891) is 1-methyl-3-(1,2-oxazol-3-yl)thiourea.
What is the SMILES notation for 1-methyl-3-(1,2-oxazol-3-yl)thiourea?
The canonical SMILES for 1-methyl-3-(1,2-oxazol-3-yl)thiourea is CNC(=S)Nc1ccon1.
What is the InChIKey of 1-methyl-3-(1,2-oxazol-3-yl)thiourea?
The InChIKey is SZJQEVKFCFNKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3OS/c1-6-5(10)7-4-2-3-9-8-4/h2-3H,1H3,(H2,6,7,8,10).
What are the key properties of 1-methyl-3-(1,2-oxazol-3-yl)thiourea?
1-methyl-3-(1,2-oxazol-3-yl)thiourea has a molecular weight of 157.20 g/mol, XLogP of 0.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(1,2-oxazol-3-yl)thiourea is sourced from PubChem (CID 19686891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).