1-(1,2-oxazol-3-yl)-3-propan-2-ylthiourea

C7H11N3OS — CID 19686893

IUPAC1-(1,2-oxazol-3-yl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1ccon1
InChIInChI=1S/C7H11N3OS/c1-5(2)8-7(12)9-6-3-4-11-10-6/h3-5H,1-2H3,(H2,8,9,10,12)
InChIKeyXORBSFWASYRQPO-UHFFFAOYSA-N
MW185.25 g/mol
LogP1.37
Rot. Bonds2

About 1-(1,2-oxazol-3-yl)-3-propan-2-ylthiourea

1-(1,2-oxazol-3-yl)-3-propan-2-ylthiourea (PubChem CID 19686893) has the molecular formula C7H11N3OS and a molecular weight of 185.25 g/mol. Its IUPAC name is 1-(1,2-oxazol-3-yl)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(1,2-oxazol-3-yl)-3-propan-2-ylthiourea
PubChem CID19686893
Molecular FormulaC7H11N3OS
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC Name1-(1,2-oxazol-3-yl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1ccon1
InChIInChI=1S/C7H11N3OS/c1-5(2)8-7(12)9-6-3-4-11-10-6/h3-5H,1-2H3,(H2,8,9,10,12)
InChIKeyXORBSFWASYRQPO-UHFFFAOYSA-N
XLogP1.37
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.37
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-(1,2-oxazol-3-yl)-3-propan-2-ylthiourea?
The IUPAC name of 1-(1,2-oxazol-3-yl)-3-propan-2-ylthiourea (CID 19686893) is 1-(1,2-oxazol-3-yl)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(1,2-oxazol-3-yl)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(1,2-oxazol-3-yl)-3-propan-2-ylthiourea is CC(C)NC(=S)Nc1ccon1.
What is the InChIKey of 1-(1,2-oxazol-3-yl)-3-propan-2-ylthiourea?
The InChIKey is XORBSFWASYRQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS/c1-5(2)8-7(12)9-6-3-4-11-10-6/h3-5H,1-2H3,(H2,8,9,10,12).
What are the key properties of 1-(1,2-oxazol-3-yl)-3-propan-2-ylthiourea?
1-(1,2-oxazol-3-yl)-3-propan-2-ylthiourea has a molecular weight of 185.25 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-oxazol-3-yl)-3-propan-2-ylthiourea is sourced from PubChem (CID 19686893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).