1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-propan-2-ylthiourea

C10H17N3OS — CID 47950250

IUPAC1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-propan-2-ylthiourea
SMILESCc1noc(C)c1CNC(=S)NC(C)C
InChIInChI=1S/C10H17N3OS/c1-6(2)12-10(15)11-5-9-7(3)13-14-8(9)4/h6H,5H2,1-4H3,(H2,11,12,15)
InChIKeyUIWBJMOLIMDHER-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.66
Rot. Bonds3

About 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-propan-2-ylthiourea

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-propan-2-ylthiourea (PubChem CID 47950250) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-propan-2-ylthiourea
PubChem CID47950250
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-propan-2-ylthiourea
SMILESCc1noc(C)c1CNC(=S)NC(C)C
InChIInChI=1S/C10H17N3OS/c1-6(2)12-10(15)11-5-9-7(3)13-14-8(9)4/h6H,5H2,1-4H3,(H2,11,12,15)
InChIKeyUIWBJMOLIMDHER-UHFFFAOYSA-N
XLogP1.66
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.66
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-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-propan-2-ylthiourea (CID 47950250) is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-propan-2-ylthiourea is Cc1noc(C)c1CNC(=S)NC(C)C.
What is the InChIKey of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-propan-2-ylthiourea?
The InChIKey is UIWBJMOLIMDHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-6(2)12-10(15)11-5-9-7(3)13-14-8(9)4/h6H,5H2,1-4H3,(H2,11,12,15).
What are the key properties of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-propan-2-ylthiourea?
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-propan-2-ylthiourea has a molecular weight of 227.33 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-propan-2-ylthiourea is sourced from PubChem (CID 47950250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).