1-(1,2,4-oxadiazol-3-ylmethyl)-3-propan-2-ylthiourea

C7H12N4OS — CID 106395679

IUPAC1-(1,2,4-oxadiazol-3-ylmethyl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NCc1ncon1
InChIInChI=1S/C7H12N4OS/c1-5(2)10-7(13)8-3-6-9-4-12-11-6/h4-5H,3H2,1-2H3,(H2,8,10,13)
InChIKeyIEVAAZWOUMPPEA-UHFFFAOYSA-N
MW200.27 g/mol
LogP0.44
Rot. Bonds3

About 1-(1,2,4-oxadiazol-3-ylmethyl)-3-propan-2-ylthiourea

1-(1,2,4-oxadiazol-3-ylmethyl)-3-propan-2-ylthiourea (PubChem CID 106395679) has the molecular formula C7H12N4OS and a molecular weight of 200.27 g/mol. Its IUPAC name is 1-(1,2,4-oxadiazol-3-ylmethyl)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(1,2,4-oxadiazol-3-ylmethyl)-3-propan-2-ylthiourea
PubChem CID106395679
Molecular FormulaC7H12N4OS
Molecular Weight200.27 g/mol
Exact Mass200.07
IUPAC Name1-(1,2,4-oxadiazol-3-ylmethyl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NCc1ncon1
InChIInChI=1S/C7H12N4OS/c1-5(2)10-7(13)8-3-6-9-4-12-11-6/h4-5H,3H2,1-2H3,(H2,8,10,13)
InChIKeyIEVAAZWOUMPPEA-UHFFFAOYSA-N
XLogP0.44
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1,2,4-oxadiazol-3-ylmethyl)-3-propan-2-ylthiourea?
The IUPAC name of 1-(1,2,4-oxadiazol-3-ylmethyl)-3-propan-2-ylthiourea (CID 106395679) is 1-(1,2,4-oxadiazol-3-ylmethyl)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(1,2,4-oxadiazol-3-ylmethyl)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(1,2,4-oxadiazol-3-ylmethyl)-3-propan-2-ylthiourea is CC(C)NC(=S)NCc1ncon1.
What is the InChIKey of 1-(1,2,4-oxadiazol-3-ylmethyl)-3-propan-2-ylthiourea?
The InChIKey is IEVAAZWOUMPPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4OS/c1-5(2)10-7(13)8-3-6-9-4-12-11-6/h4-5H,3H2,1-2H3,(H2,8,10,13).
What are the key properties of 1-(1,2,4-oxadiazol-3-ylmethyl)-3-propan-2-ylthiourea?
1-(1,2,4-oxadiazol-3-ylmethyl)-3-propan-2-ylthiourea has a molecular weight of 200.27 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4-oxadiazol-3-ylmethyl)-3-propan-2-ylthiourea is sourced from PubChem (CID 106395679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).