[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] pyrrolidine-1-carbodithioate

C13H20N4OS2 — CID 7705397

IUPAC[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] pyrrolidine-1-carbodithioate
SMILESCc1nn(C)c(C)c1NC(=O)CSC(=S)N1CCCC1
InChIInChI=1S/C13H20N4OS2/c1-9-12(10(2)16(3)15-9)14-11(18)8-20-13(19)17-6-4-5-7-17/h4-8H2,1-3H3,(H,14,18)
InChIKeyLKMTVXCXDFKFHQ-UHFFFAOYSA-N
MW312.46 g/mol
LogP2.09
Rot. Bonds3

About [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] pyrrolidine-1-carbodithioate

[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] pyrrolidine-1-carbodithioate (PubChem CID 7705397) has the molecular formula C13H20N4OS2 and a molecular weight of 312.46 g/mol. Its IUPAC name is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] pyrrolidine-1-carbodithioate
PubChem CID7705397
Molecular FormulaC13H20N4OS2
Molecular Weight312.46 g/mol
Exact Mass312.11
IUPAC Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] pyrrolidine-1-carbodithioate
SMILESCc1nn(C)c(C)c1NC(=O)CSC(=S)N1CCCC1
InChIInChI=1S/C13H20N4OS2/c1-9-12(10(2)16(3)15-9)14-11(18)8-20-13(19)17-6-4-5-7-17/h4-8H2,1-3H3,(H,14,18)
InChIKeyLKMTVXCXDFKFHQ-UHFFFAOYSA-N
XLogP2.09
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] pyrrolidine-1-carbodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylsulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 47006977
2-(azocan-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 8679994
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 30739058
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 55404632
[2-(4-acetamidoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7607505
2-(2-aminoethylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 43249575
2-(2-methylpiperidin-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 51223569
2-(prop-2-ynylamino)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 78912800
2-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 60717287
1-methyl-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 19342939
2-amino-3-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]sulfanylpropanoic acid
CID 43385512
ethyl 1-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]piperidine-3-carboxylate
CID 51223560

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] pyrrolidine-1-carbodithioate (CID 7705397) is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] pyrrolidine-1-carbodithioate is Cc1nn(C)c(C)c1NC(=O)CSC(=S)N1CCCC1.
What is the InChIKey of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] pyrrolidine-1-carbodithioate?
The InChIKey is LKMTVXCXDFKFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS2/c1-9-12(10(2)16(3)15-9)14-11(18)8-20-13(19)17-6-4-5-7-17/h4-8H2,1-3H3,(H,14,18).
What are the key properties of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] pyrrolidine-1-carbodithioate?
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] pyrrolidine-1-carbodithioate has a molecular weight of 312.46 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 7705397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).