5-(tert-butylamino)-3-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-thione

C16H23N5S2 — CID 24563808

IUPAC5-(tert-butylamino)-3-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-thione
SMILESCC(C)(C)Nc1nn(CN2CCCC2c2cccnc2)c(=S)s1
InChIInChI=1S/C16H23N5S2/c1-16(2,3)18-14-19-21(15(22)23-14)11-20-9-5-7-13(20)12-6-4-8-17-10-12/h4,6,8,10,13H,5,7,9,11H2,1-3H3,(H,18,19)
InChIKeyXUXUHEHVDHUDGX-UHFFFAOYSA-N
MW349.53 g/mol
LogP4.07
Rot. Bonds4

About 5-(tert-butylamino)-3-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-thione

5-(tert-butylamino)-3-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-thione (PubChem CID 24563808) has the molecular formula C16H23N5S2 and a molecular weight of 349.53 g/mol. Its IUPAC name is 5-(tert-butylamino)-3-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(tert-butylamino)-3-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-thione
PubChem CID24563808
Molecular FormulaC16H23N5S2
Molecular Weight349.53 g/mol
Exact Mass349.14
IUPAC Name5-(tert-butylamino)-3-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-thione
SMILESCC(C)(C)Nc1nn(CN2CCCC2c2cccnc2)c(=S)s1
InChIInChI=1S/C16H23N5S2/c1-16(2,3)18-14-19-21(15(22)23-14)11-20-9-5-7-13(20)12-6-4-8-17-10-12/h4,6,8,10,13H,5,7,9,11H2,1-3H3,(H,18,19)
InChIKeyXUXUHEHVDHUDGX-UHFFFAOYSA-N
XLogP4.07
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.53
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(tert-butylamino)-3-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
CID 24563571
2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
CID 24563715
N-methyl-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethanamine
CID 176918761
5-(4-chlorophenyl)-4-ethyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 24563755
5-(3-methoxyphenyl)-4-phenyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 24563781
2-(2-methoxyethyl)-5-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,3-thiazole
CID 136558630
4-cyclohexyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione
CID 24563721
1-(2-pyridin-3-ylpyrrolidin-1-yl)propan-2-ol
CID 67495346
2-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]isoindole-1,3-dione
CID 51644910
3-[1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidin-2-yl]pyridine
CID 136542565
3-[(2R)-1-[2-[2-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]ethoxy]ethyl]pyrrolidin-2-yl]pyridine
CID 59533117
3-(1-methyl(115N)azolidin-2-yl)pyridine
CID 11126596

Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylamino)-3-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(tert-butylamino)-3-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-thione (CID 24563808) is 5-(tert-butylamino)-3-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(tert-butylamino)-3-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(tert-butylamino)-3-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-thione is CC(C)(C)Nc1nn(CN2CCCC2c2cccnc2)c(=S)s1.
What is the InChIKey of 5-(tert-butylamino)-3-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-thione?
The InChIKey is XUXUHEHVDHUDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5S2/c1-16(2,3)18-14-19-21(15(22)23-14)11-20-9-5-7-13(20)12-6-4-8-17-10-12/h4,6,8,10,13H,5,7,9,11H2,1-3H3,(H,18,19).
What are the key properties of 5-(tert-butylamino)-3-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-thione?
5-(tert-butylamino)-3-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-thione has a molecular weight of 349.53 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylamino)-3-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 24563808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).