4-cyclopropyl-2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-5-piperidin-1-yl-1,2,4-triazole-3-thione

C19H33N5O2S2 — CID 24656285

IUPAC4-cyclopropyl-2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-5-piperidin-1-yl-1,2,4-triazole-3-thione
SMILESCC(C)CN(Cn1nc(N2CCCCC2)n(C2CC2)c1=S)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H33N5O2S2/c1-15(2)12-22(17-8-11-28(25,26)13-17)14-23-19(27)24(16-6-7-16)18(20-23)21-9-4-3-5-10-21/h15-17H,3-14H2,1-2H3
InChIKeyLSOVTLNBXBNACB-UHFFFAOYSA-N
MW427.64 g/mol
LogP2.84
Rot. Bonds7

About 4-cyclopropyl-2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-5-piperidin-1-yl-1,2,4-triazole-3-thione

4-cyclopropyl-2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-5-piperidin-1-yl-1,2,4-triazole-3-thione (PubChem CID 24656285) has the molecular formula C19H33N5O2S2 and a molecular weight of 427.64 g/mol. Its IUPAC name is 4-cyclopropyl-2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-5-piperidin-1-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-cyclopropyl-2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-5-piperidin-1-yl-1,2,4-triazole-3-thione
PubChem CID24656285
Molecular FormulaC19H33N5O2S2
Molecular Weight427.64 g/mol
Exact Mass427.21
IUPAC Name4-cyclopropyl-2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-5-piperidin-1-yl-1,2,4-triazole-3-thione
SMILESCC(C)CN(Cn1nc(N2CCCCC2)n(C2CC2)c1=S)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H33N5O2S2/c1-15(2)12-22(17-8-11-28(25,26)13-17)14-23-19(27)24(16-6-7-16)18(20-23)21-9-4-3-5-10-21/h15-17H,3-14H2,1-2H3
InChIKeyLSOVTLNBXBNACB-UHFFFAOYSA-N
XLogP2.84
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.64
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione
CID 25328621
5-[4-(diethylamino)phenyl]-2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 42933833
5-[4-(diethylamino)phenyl]-2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 25328729
4-(3,4-dimethylphenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-phenyl-1,2,4-triazole-3-thione
CID 25383275
2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 24605515
4-butyl-2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-5-(4-methoxyphenyl)-1,2,4-triazole-3-thione
CID 24605454
5-(3-bromophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-1,3,4-oxadiazole-2-thione
CID 25494005
2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
CID 17459153
1-(3,5-dimethylphenyl)-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]imidazole-2-thione
CID 24605501
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9242840
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24591574
3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 24605440

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-5-piperidin-1-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-cyclopropyl-2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-5-piperidin-1-yl-1,2,4-triazole-3-thione (CID 24656285) is 4-cyclopropyl-2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-5-piperidin-1-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-cyclopropyl-2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-5-piperidin-1-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-cyclopropyl-2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-5-piperidin-1-yl-1,2,4-triazole-3-thione is CC(C)CN(Cn1nc(N2CCCCC2)n(C2CC2)c1=S)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-cyclopropyl-2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-5-piperidin-1-yl-1,2,4-triazole-3-thione?
The InChIKey is LSOVTLNBXBNACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O2S2/c1-15(2)12-22(17-8-11-28(25,26)13-17)14-23-19(27)24(16-6-7-16)18(20-23)21-9-4-3-5-10-21/h15-17H,3-14H2,1-2H3.
What are the key properties of 4-cyclopropyl-2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-5-piperidin-1-yl-1,2,4-triazole-3-thione?
4-cyclopropyl-2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-5-piperidin-1-yl-1,2,4-triazole-3-thione has a molecular weight of 427.64 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-5-piperidin-1-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 24656285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).