thiolan-2-ylmethylthiourea

C6H12N2S2 — CID 80583848

IUPACthiolan-2-ylmethylthiourea
SMILESNC(=S)NCC1CCCS1
InChIInChI=1S/C6H12N2S2/c7-6(9)8-4-5-2-1-3-10-5/h5H,1-4H2,(H3,7,8,9)
InChIKeyKBSHZLJPQNLIRN-UHFFFAOYSA-N
MW176.31 g/mol
LogP0.72
Rot. Bonds2

About thiolan-2-ylmethylthiourea

thiolan-2-ylmethylthiourea (PubChem CID 80583848) has the molecular formula C6H12N2S2 and a molecular weight of 176.31 g/mol. Its IUPAC name is thiolan-2-ylmethylthiourea.

Molecular Properties

Compound Namethiolan-2-ylmethylthiourea
PubChem CID80583848
Molecular FormulaC6H12N2S2
Molecular Weight176.31 g/mol
Exact Mass176.04
IUPAC Namethiolan-2-ylmethylthiourea
SMILESNC(=S)NCC1CCCS1
InChIInChI=1S/C6H12N2S2/c7-6(9)8-4-5-2-1-3-10-5/h5H,1-4H2,(H3,7,8,9)
InChIKeyKBSHZLJPQNLIRN-UHFFFAOYSA-N
XLogP0.72
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 50.72
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-2-ylmethylthiourea?
The IUPAC name of thiolan-2-ylmethylthiourea (CID 80583848) is thiolan-2-ylmethylthiourea.
What is the SMILES notation for thiolan-2-ylmethylthiourea?
The canonical SMILES for thiolan-2-ylmethylthiourea is NC(=S)NCC1CCCS1.
What is the InChIKey of thiolan-2-ylmethylthiourea?
The InChIKey is KBSHZLJPQNLIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2S2/c7-6(9)8-4-5-2-1-3-10-5/h5H,1-4H2,(H3,7,8,9).
What are the key properties of thiolan-2-ylmethylthiourea?
thiolan-2-ylmethylthiourea has a molecular weight of 176.31 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for thiolan-2-ylmethylthiourea is sourced from PubChem (CID 80583848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).