thiolan-3-ylthiourea

C5H10N2S2 — CID 103062728

IUPACthiolan-3-ylthiourea
SMILESNC(=S)NC1CCSC1
InChIInChI=1S/C5H10N2S2/c6-5(8)7-4-1-2-9-3-4/h4H,1-3H2,(H3,6,7,8)
InChIKeyVKWRGGBCKYJCQY-UHFFFAOYSA-N
MW162.28 g/mol
LogP0.33
Rot. Bonds1

About thiolan-3-ylthiourea

thiolan-3-ylthiourea (PubChem CID 103062728) has the molecular formula C5H10N2S2 and a molecular weight of 162.28 g/mol. Its IUPAC name is thiolan-3-ylthiourea.

Molecular Properties

Compound Namethiolan-3-ylthiourea
PubChem CID103062728
Molecular FormulaC5H10N2S2
Molecular Weight162.28 g/mol
Exact Mass162.03
IUPAC Namethiolan-3-ylthiourea
SMILESNC(=S)NC1CCSC1
InChIInChI=1S/C5H10N2S2/c6-5(8)7-4-1-2-9-3-4/h4H,1-3H2,(H3,6,7,8)
InChIKeyVKWRGGBCKYJCQY-UHFFFAOYSA-N
XLogP0.33
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 50.33
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 thiolan-3-ylthiourea?
The IUPAC name of thiolan-3-ylthiourea (CID 103062728) is thiolan-3-ylthiourea.
What is the SMILES notation for thiolan-3-ylthiourea?
The canonical SMILES for thiolan-3-ylthiourea is NC(=S)NC1CCSC1.
What is the InChIKey of thiolan-3-ylthiourea?
The InChIKey is VKWRGGBCKYJCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2S2/c6-5(8)7-4-1-2-9-3-4/h4H,1-3H2,(H3,6,7,8).
What are the key properties of thiolan-3-ylthiourea?
thiolan-3-ylthiourea has a molecular weight of 162.28 g/mol, XLogP of 0.33, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for thiolan-3-ylthiourea is sourced from PubChem (CID 103062728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).