5-(2,2-dimethylpyrrolidin-1-yl)-3H-1,3,4-thiadiazole-2-thione

C8H13N3S2 — CID 63217737

IUPAC5-(2,2-dimethylpyrrolidin-1-yl)-3H-1,3,4-thiadiazole-2-thione
SMILESCC1(C)CCCN1c1n[nH]c(=S)s1
InChIInChI=1S/C8H13N3S2/c1-8(2)4-3-5-11(8)6-9-10-7(12)13-6/h3-5H2,1-2H3,(H,10,12)
InChIKeyNFSAAQCOEWXJBQ-UHFFFAOYSA-N
MW215.35 g/mol
LogP2.58
Rot. Bonds1

About 5-(2,2-dimethylpyrrolidin-1-yl)-3H-1,3,4-thiadiazole-2-thione

5-(2,2-dimethylpyrrolidin-1-yl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 63217737) has the molecular formula C8H13N3S2 and a molecular weight of 215.35 g/mol. Its IUPAC name is 5-(2,2-dimethylpyrrolidin-1-yl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(2,2-dimethylpyrrolidin-1-yl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID63217737
Molecular FormulaC8H13N3S2
Molecular Weight215.35 g/mol
Exact Mass215.06
IUPAC Name5-(2,2-dimethylpyrrolidin-1-yl)-3H-1,3,4-thiadiazole-2-thione
SMILESCC1(C)CCCN1c1n[nH]c(=S)s1
InChIInChI=1S/C8H13N3S2/c1-8(2)4-3-5-11(8)6-9-10-7(12)13-6/h3-5H2,1-2H3,(H,10,12)
InChIKeyNFSAAQCOEWXJBQ-UHFFFAOYSA-N
XLogP2.58
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,2-dimethylpyrrolidin-1-yl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(2,2-dimethylpyrrolidin-1-yl)-3H-1,3,4-thiadiazole-2-thione (CID 63217737) is 5-(2,2-dimethylpyrrolidin-1-yl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(2,2-dimethylpyrrolidin-1-yl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(2,2-dimethylpyrrolidin-1-yl)-3H-1,3,4-thiadiazole-2-thione is CC1(C)CCCN1c1n[nH]c(=S)s1.
What is the InChIKey of 5-(2,2-dimethylpyrrolidin-1-yl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is NFSAAQCOEWXJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3S2/c1-8(2)4-3-5-11(8)6-9-10-7(12)13-6/h3-5H2,1-2H3,(H,10,12).
What are the key properties of 5-(2,2-dimethylpyrrolidin-1-yl)-3H-1,3,4-thiadiazole-2-thione?
5-(2,2-dimethylpyrrolidin-1-yl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 215.35 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpyrrolidin-1-yl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 63217737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).