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

C7H12N4S2 — CID 61465231

IUPAC5-[(1-methylpyrrolidin-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione
SMILESCN1CCC(Nc2n[nH]c(=S)s2)C1
InChIInChI=1S/C7H12N4S2/c1-11-3-2-5(4-11)8-6-9-10-7(12)13-6/h5H,2-4H2,1H3,(H,8,9)(H,10,12)
InChIKeyVEHBGYLBTWLOHL-UHFFFAOYSA-N
MW216.33 g/mol
LogP1.32
Rot. Bonds2

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

5-[(1-methylpyrrolidin-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 61465231) has the molecular formula C7H12N4S2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 5-[(1-methylpyrrolidin-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(1-methylpyrrolidin-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID61465231
Molecular FormulaC7H12N4S2
Molecular Weight216.33 g/mol
Exact Mass216.05
IUPAC Name5-[(1-methylpyrrolidin-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione
SMILESCN1CCC(Nc2n[nH]c(=S)s2)C1
InChIInChI=1S/C7H12N4S2/c1-11-3-2-5(4-11)8-6-9-10-7(12)13-6/h5H,2-4H2,1H3,(H,8,9)(H,10,12)
InChIKeyVEHBGYLBTWLOHL-UHFFFAOYSA-N
XLogP1.32
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[di(propan-2-yl)amino]ethylamino]-3H-1,3,4-thiadiazole-2-thione
CID 29062954
5-[(1-methylpyrrolidin-3-yl)methylamino]-3H-1,3,4-thiadiazole-2-thione
CID 60855278
5-(1-pyrrolidin-1-ylpropan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione
CID 61474772
5-[4-(dimethylamino)butan-2-ylamino]-3H-1,3,4-thiadiazole-2-thione
CID 61512410
5-[(1-cyclopropylpyrrolidin-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione
CID 61847979
5-[2-(dimethylamino)propylamino]-3H-1,3,4-thiadiazole-2-thione
CID 61879982
5-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-3H-1,3,4-thiadiazole-2-thione
CID 61895285
5-[4-[methyl(propan-2-yl)amino]butylamino]-3H-1,3,4-thiadiazole-2-thione
CID 61959677
5-[1-(diethylamino)propan-2-ylamino]-3H-1,3,4-thiadiazole-2-thione
CID 61959679
5-[2-[methyl(propan-2-yl)amino]ethylamino]-3H-1,3,4-thiadiazole-2-thione
CID 62641627
5-(2-pyrrolidin-1-ylethylamino)-3H-1,3,4-thiadiazole-2-thione
CID 62641630
5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3H-1,3,4-thiadiazole-2-thione
CID 62889008

Frequently Asked Questions

What is the IUPAC name of 5-[(1-methylpyrrolidin-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(1-methylpyrrolidin-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione (CID 61465231) is 5-[(1-methylpyrrolidin-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(1-methylpyrrolidin-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(1-methylpyrrolidin-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione is CN1CCC(Nc2n[nH]c(=S)s2)C1.
What is the InChIKey of 5-[(1-methylpyrrolidin-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is VEHBGYLBTWLOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4S2/c1-11-3-2-5(4-11)8-6-9-10-7(12)13-6/h5H,2-4H2,1H3,(H,8,9)(H,10,12).
What are the key properties of 5-[(1-methylpyrrolidin-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione?
5-[(1-methylpyrrolidin-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 216.33 g/mol, XLogP of 1.32, 2 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)amino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 61465231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).