5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3H-1,3,4-thiadiazole-2-thione

C9H16N4S2 — CID 62889008

IUPAC5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3H-1,3,4-thiadiazole-2-thione
SMILESCN(C)CC1CCCN1c1n[nH]c(=S)s1
InChIInChI=1S/C9H16N4S2/c1-12(2)6-7-4-3-5-13(7)8-10-11-9(14)15-8/h7H,3-6H2,1-2H3,(H,11,14)
InChIKeyJWOVAYPMPZQUHM-UHFFFAOYSA-N
MW244.39 g/mol
LogP1.73
Rot. Bonds3

About 5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3H-1,3,4-thiadiazole-2-thione

5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 62889008) has the molecular formula C9H16N4S2 and a molecular weight of 244.39 g/mol. Its IUPAC name is 5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID62889008
Molecular FormulaC9H16N4S2
Molecular Weight244.39 g/mol
Exact Mass244.08
IUPAC Name5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3H-1,3,4-thiadiazole-2-thione
SMILESCN(C)CC1CCCN1c1n[nH]c(=S)s1
InChIInChI=1S/C9H16N4S2/c1-12(2)6-7-4-3-5-13(7)8-10-11-9(14)15-8/h7H,3-6H2,1-2H3,(H,11,14)
InChIKeyJWOVAYPMPZQUHM-UHFFFAOYSA-N
XLogP1.73
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.39
LogP ≤ 51.73
H-Bond Donors ≤ 51
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-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3H-1,3,4-thiadiazole-2-thione (CID 62889008) is 5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3H-1,3,4-thiadiazole-2-thione is CN(C)CC1CCCN1c1n[nH]c(=S)s1.
What is the InChIKey of 5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is JWOVAYPMPZQUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S2/c1-12(2)6-7-4-3-5-13(7)8-10-11-9(14)15-8/h7H,3-6H2,1-2H3,(H,11,14).
What are the key properties of 5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3H-1,3,4-thiadiazole-2-thione?
5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 244.39 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 62889008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).