3-cyclopropyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylthiourea

C11H17N3OS — CID 75414432

IUPAC3-cyclopropyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylthiourea
SMILESCc1noc(C)c1CN(C)C(=S)NC1CC1
InChIInChI=1S/C11H17N3OS/c1-7-10(8(2)15-13-7)6-14(3)11(16)12-9-4-5-9/h9H,4-6H2,1-3H3,(H,12,16)
InChIKeyWMZJEXCACCMRFQ-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.76
Rot. Bonds3

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

3-cyclopropyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylthiourea (PubChem CID 75414432) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-cyclopropyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-cyclopropyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylthiourea
PubChem CID75414432
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name3-cyclopropyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylthiourea
SMILESCc1noc(C)c1CN(C)C(=S)NC1CC1
InChIInChI=1S/C11H17N3OS/c1-7-10(8(2)15-13-7)6-14(3)11(16)12-9-4-5-9/h9H,4-6H2,1-3H3,(H,12,16)
InChIKeyWMZJEXCACCMRFQ-UHFFFAOYSA-N
XLogP1.76
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
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-cyclopropyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylthiourea?
The IUPAC name of 3-cyclopropyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylthiourea (CID 75414432) is 3-cyclopropyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylthiourea.
What is the SMILES notation for 3-cyclopropyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylthiourea?
The canonical SMILES for 3-cyclopropyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylthiourea is Cc1noc(C)c1CN(C)C(=S)NC1CC1.
What is the InChIKey of 3-cyclopropyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylthiourea?
The InChIKey is WMZJEXCACCMRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-7-10(8(2)15-13-7)6-14(3)11(16)12-9-4-5-9/h9H,4-6H2,1-3H3,(H,12,16).
What are the key properties of 3-cyclopropyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylthiourea?
3-cyclopropyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylthiourea has a molecular weight of 239.34 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylthiourea is sourced from PubChem (CID 75414432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).