oxan-2-ylthiourea

C6H12N2OS — CID 54435172

IUPACoxan-2-ylthiourea
SMILESNC(=S)NC1CCCCO1
InChIInChI=1S/C6H12N2OS/c7-6(10)8-5-3-1-2-4-9-5/h5H,1-4H2,(H3,7,8,10)
InChIKeyRRBVKPQLHBIUFP-UHFFFAOYSA-N
MW160.24 g/mol
LogP0.35
Rot. Bonds1

About oxan-2-ylthiourea

oxan-2-ylthiourea (PubChem CID 54435172) has the molecular formula C6H12N2OS and a molecular weight of 160.24 g/mol. Its IUPAC name is oxan-2-ylthiourea.

Molecular Properties

Compound Nameoxan-2-ylthiourea
PubChem CID54435172
Molecular FormulaC6H12N2OS
Molecular Weight160.24 g/mol
Exact Mass160.07
IUPAC Nameoxan-2-ylthiourea
SMILESNC(=S)NC1CCCCO1
InChIInChI=1S/C6H12N2OS/c7-6(10)8-5-3-1-2-4-9-5/h5H,1-4H2,(H3,7,8,10)
InChIKeyRRBVKPQLHBIUFP-UHFFFAOYSA-N
XLogP0.35
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 oxan-2-ylthiourea?
The IUPAC name of oxan-2-ylthiourea (CID 54435172) is oxan-2-ylthiourea.
What is the SMILES notation for oxan-2-ylthiourea?
The canonical SMILES for oxan-2-ylthiourea is NC(=S)NC1CCCCO1.
What is the InChIKey of oxan-2-ylthiourea?
The InChIKey is RRBVKPQLHBIUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2OS/c7-6(10)8-5-3-1-2-4-9-5/h5H,1-4H2,(H3,7,8,10).
What are the key properties of oxan-2-ylthiourea?
oxan-2-ylthiourea has a molecular weight of 160.24 g/mol, XLogP of 0.35, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylthiourea is sourced from PubChem (CID 54435172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).