4-(1-methylpyrrolidin-3-yl)-3H-1,3-thiazole-2-thione

C8H12N2S2 — CID 116966070

IUPAC4-(1-methylpyrrolidin-3-yl)-3H-1,3-thiazole-2-thione
SMILESCN1CCC(c2csc(=S)[nH]2)C1
InChIInChI=1S/C8H12N2S2/c1-10-3-2-6(4-10)7-5-12-8(11)9-7/h5-6H,2-4H2,1H3,(H,9,11)
InChIKeyPQJKPSNQHMFKIX-UHFFFAOYSA-N
MW200.33 g/mol
LogP2.22
Rot. Bonds1

About 4-(1-methylpyrrolidin-3-yl)-3H-1,3-thiazole-2-thione

4-(1-methylpyrrolidin-3-yl)-3H-1,3-thiazole-2-thione (PubChem CID 116966070) has the molecular formula C8H12N2S2 and a molecular weight of 200.33 g/mol. Its IUPAC name is 4-(1-methylpyrrolidin-3-yl)-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-(1-methylpyrrolidin-3-yl)-3H-1,3-thiazole-2-thione
PubChem CID116966070
Molecular FormulaC8H12N2S2
Molecular Weight200.33 g/mol
Exact Mass200.04
IUPAC Name4-(1-methylpyrrolidin-3-yl)-3H-1,3-thiazole-2-thione
SMILESCN1CCC(c2csc(=S)[nH]2)C1
InChIInChI=1S/C8H12N2S2/c1-10-3-2-6(4-10)7-5-12-8(11)9-7/h5-6H,2-4H2,1H3,(H,9,11)
InChIKeyPQJKPSNQHMFKIX-UHFFFAOYSA-N
XLogP2.22
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(1-methylpiperidin-3-yl)-3H-1,3-thiazole-2-thione
CID 116966069
4-(1-methylpyrrolidin-3-yl)-3H-1,3-thiazol-2-one
CID 116966138

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrrolidin-3-yl)-3H-1,3-thiazole-2-thione?
The IUPAC name of 4-(1-methylpyrrolidin-3-yl)-3H-1,3-thiazole-2-thione (CID 116966070) is 4-(1-methylpyrrolidin-3-yl)-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 4-(1-methylpyrrolidin-3-yl)-3H-1,3-thiazole-2-thione?
The canonical SMILES for 4-(1-methylpyrrolidin-3-yl)-3H-1,3-thiazole-2-thione is CN1CCC(c2csc(=S)[nH]2)C1.
What is the InChIKey of 4-(1-methylpyrrolidin-3-yl)-3H-1,3-thiazole-2-thione?
The InChIKey is PQJKPSNQHMFKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S2/c1-10-3-2-6(4-10)7-5-12-8(11)9-7/h5-6H,2-4H2,1H3,(H,9,11).
What are the key properties of 4-(1-methylpyrrolidin-3-yl)-3H-1,3-thiazole-2-thione?
4-(1-methylpyrrolidin-3-yl)-3H-1,3-thiazole-2-thione has a molecular weight of 200.33 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrrolidin-3-yl)-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 116966070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).