thiolane-2-carbothioamide

C5H9NS2 — CID 80619873

IUPACthiolane-2-carbothioamide
SMILESNC(=S)C1CCCS1
InChIInChI=1S/C5H9NS2/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H2,6,7)
InChIKeyOXPYXRLBNTVGFB-UHFFFAOYSA-N
MW147.27 g/mol
LogP1.17
Rot. Bonds1

About thiolane-2-carbothioamide

thiolane-2-carbothioamide (PubChem CID 80619873) has the molecular formula C5H9NS2 and a molecular weight of 147.27 g/mol. Its IUPAC name is thiolane-2-carbothioamide.

Molecular Properties

Compound Namethiolane-2-carbothioamide
PubChem CID80619873
Molecular FormulaC5H9NS2
Molecular Weight147.27 g/mol
Exact Mass147.02
IUPAC Namethiolane-2-carbothioamide
SMILESNC(=S)C1CCCS1
InChIInChI=1S/C5H9NS2/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H2,6,7)
InChIKeyOXPYXRLBNTVGFB-UHFFFAOYSA-N
XLogP1.17
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.27
LogP ≤ 51.17
H-Bond Donors ≤ 51
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 thiolane-2-carbothioamide?
The IUPAC name of thiolane-2-carbothioamide (CID 80619873) is thiolane-2-carbothioamide.
What is the SMILES notation for thiolane-2-carbothioamide?
The canonical SMILES for thiolane-2-carbothioamide is NC(=S)C1CCCS1.
What is the InChIKey of thiolane-2-carbothioamide?
The InChIKey is OXPYXRLBNTVGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NS2/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H2,6,7).
What are the key properties of thiolane-2-carbothioamide?
thiolane-2-carbothioamide has a molecular weight of 147.27 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for thiolane-2-carbothioamide is sourced from PubChem (CID 80619873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).