5-[(1-methylpyrrolidin-3-yl)methylamino]-3H-1,3,4-thiadiazole-2-thione

C8H14N4S2 — CID 60855278

IUPAC5-[(1-methylpyrrolidin-3-yl)methylamino]-3H-1,3,4-thiadiazole-2-thione
SMILESCN1CCC(CNc2n[nH]c(=S)s2)C1
InChIInChI=1S/C8H14N4S2/c1-12-3-2-6(5-12)4-9-7-10-11-8(13)14-7/h6H,2-5H2,1H3,(H,9,10)(H,11,13)
InChIKeyCJFQVMNPFFMSLO-UHFFFAOYSA-N
MW230.36 g/mol
LogP1.56
Rot. Bonds3

About 5-[(1-methylpyrrolidin-3-yl)methylamino]-3H-1,3,4-thiadiazole-2-thione

5-[(1-methylpyrrolidin-3-yl)methylamino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 60855278) has the molecular formula C8H14N4S2 and a molecular weight of 230.36 g/mol. Its IUPAC name is 5-[(1-methylpyrrolidin-3-yl)methylamino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(1-methylpyrrolidin-3-yl)methylamino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID60855278
Molecular FormulaC8H14N4S2
Molecular Weight230.36 g/mol
Exact Mass230.07
IUPAC Name5-[(1-methylpyrrolidin-3-yl)methylamino]-3H-1,3,4-thiadiazole-2-thione
SMILESCN1CCC(CNc2n[nH]c(=S)s2)C1
InChIInChI=1S/C8H14N4S2/c1-12-3-2-6(5-12)4-9-7-10-11-8(13)14-7/h6H,2-5H2,1H3,(H,9,10)(H,11,13)
InChIKeyCJFQVMNPFFMSLO-UHFFFAOYSA-N
XLogP1.56
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-[(1-methylpyrrolidin-3-yl)methylamino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(1-methylpyrrolidin-3-yl)methylamino]-3H-1,3,4-thiadiazole-2-thione (CID 60855278) is 5-[(1-methylpyrrolidin-3-yl)methylamino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(1-methylpyrrolidin-3-yl)methylamino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(1-methylpyrrolidin-3-yl)methylamino]-3H-1,3,4-thiadiazole-2-thione is CN1CCC(CNc2n[nH]c(=S)s2)C1.
What is the InChIKey of 5-[(1-methylpyrrolidin-3-yl)methylamino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is CJFQVMNPFFMSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4S2/c1-12-3-2-6(5-12)4-9-7-10-11-8(13)14-7/h6H,2-5H2,1H3,(H,9,10)(H,11,13).
What are the key properties of 5-[(1-methylpyrrolidin-3-yl)methylamino]-3H-1,3,4-thiadiazole-2-thione?
5-[(1-methylpyrrolidin-3-yl)methylamino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 230.36 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methylpyrrolidin-3-yl)methylamino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 60855278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).