(3,5-dimethyl-1,2-oxazol-4-yl)methylthiourea

C7H11N3OS — CID 79237487

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methylthiourea
SMILESCc1noc(C)c1CNC(N)=S
InChIInChI=1S/C7H11N3OS/c1-4-6(3-9-7(8)12)5(2)11-10-4/h3H2,1-2H3,(H3,8,9,12)
InChIKeyAYBWHGFNCGFRPE-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.62
Rot. Bonds2

About (3,5-dimethyl-1,2-oxazol-4-yl)methylthiourea

(3,5-dimethyl-1,2-oxazol-4-yl)methylthiourea (PubChem CID 79237487) has the molecular formula C7H11N3OS and a molecular weight of 185.25 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methylthiourea.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methylthiourea
PubChem CID79237487
Molecular FormulaC7H11N3OS
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methylthiourea
SMILESCc1noc(C)c1CNC(N)=S
InChIInChI=1S/C7H11N3OS/c1-4-6(3-9-7(8)12)5(2)11-10-4/h3H2,1-2H3,(H3,8,9,12)
InChIKeyAYBWHGFNCGFRPE-UHFFFAOYSA-N
XLogP0.62
TPSA64.08 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 ≤ 50.62
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 (3,5-dimethyl-1,2-oxazol-4-yl)methylthiourea?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methylthiourea (CID 79237487) is (3,5-dimethyl-1,2-oxazol-4-yl)methylthiourea.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methylthiourea?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methylthiourea is Cc1noc(C)c1CNC(N)=S.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methylthiourea?
The InChIKey is AYBWHGFNCGFRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS/c1-4-6(3-9-7(8)12)5(2)11-10-4/h3H2,1-2H3,(H3,8,9,12).
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methylthiourea?
(3,5-dimethyl-1,2-oxazol-4-yl)methylthiourea has a molecular weight of 185.25 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methylthiourea is sourced from PubChem (CID 79237487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).