1,4-dithiane-2-carbothioamide

C5H9NS3 — CID 79960569

IUPAC1,4-dithiane-2-carbothioamide
SMILESNC(=S)C1CSCCS1
InChIInChI=1S/C5H9NS3/c6-5(7)4-3-8-1-2-9-4/h4H,1-3H2,(H2,6,7)
InChIKeyZNEOCLXOHFBGEQ-UHFFFAOYSA-N
MW179.33 g/mol
LogP1.12
Rot. Bonds1

About 1,4-dithiane-2-carbothioamide

1,4-dithiane-2-carbothioamide (PubChem CID 79960569) has the molecular formula C5H9NS3 and a molecular weight of 179.33 g/mol. Its IUPAC name is 1,4-dithiane-2-carbothioamide.

Molecular Properties

Compound Name1,4-dithiane-2-carbothioamide
PubChem CID79960569
Molecular FormulaC5H9NS3
Molecular Weight179.33 g/mol
Exact Mass178.99
IUPAC Name1,4-dithiane-2-carbothioamide
SMILESNC(=S)C1CSCCS1
InChIInChI=1S/C5H9NS3/c6-5(7)4-3-8-1-2-9-4/h4H,1-3H2,(H2,6,7)
InChIKeyZNEOCLXOHFBGEQ-UHFFFAOYSA-N
XLogP1.12
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.33
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1,4-dithiane-2-carbothioamide?
The IUPAC name of 1,4-dithiane-2-carbothioamide (CID 79960569) is 1,4-dithiane-2-carbothioamide.
What is the SMILES notation for 1,4-dithiane-2-carbothioamide?
The canonical SMILES for 1,4-dithiane-2-carbothioamide is NC(=S)C1CSCCS1.
What is the InChIKey of 1,4-dithiane-2-carbothioamide?
The InChIKey is ZNEOCLXOHFBGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NS3/c6-5(7)4-3-8-1-2-9-4/h4H,1-3H2,(H2,6,7).
What are the key properties of 1,4-dithiane-2-carbothioamide?
1,4-dithiane-2-carbothioamide has a molecular weight of 179.33 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithiane-2-carbothioamide is sourced from PubChem (CID 79960569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).