N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,4,5-trimethyloxolane-3-carboxamide

C13H20N4O2S — CID 79499339

IUPACN-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,4,5-trimethyloxolane-3-carboxamide
SMILESCC1OC(C)C(C(=O)Nc2c(C(N)=S)cnn2C)C1C
InChIInChI=1S/C13H20N4O2S/c1-6-7(2)19-8(3)10(6)13(18)16-12-9(11(14)20)5-15-17(12)4/h5-8,10H,1-4H3,(H2,14,20)(H,16,18)
InChIKeyPZSFKXLYCGXVDB-UHFFFAOYSA-N
MW296.40 g/mol
LogP1.05
Rot. Bonds3

About N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,4,5-trimethyloxolane-3-carboxamide

N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,4,5-trimethyloxolane-3-carboxamide (PubChem CID 79499339) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,4,5-trimethyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,4,5-trimethyloxolane-3-carboxamide
PubChem CID79499339
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC NameN-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,4,5-trimethyloxolane-3-carboxamide
SMILESCC1OC(C)C(C(=O)Nc2c(C(N)=S)cnn2C)C1C
InChIInChI=1S/C13H20N4O2S/c1-6-7(2)19-8(3)10(6)13(18)16-12-9(11(14)20)5-15-17(12)4/h5-8,10H,1-4H3,(H2,14,20)(H,16,18)
InChIKeyPZSFKXLYCGXVDB-UHFFFAOYSA-N
XLogP1.05
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 51.05
H-Bond Donors ≤ 52
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 N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,4,5-trimethyloxolane-3-carboxamide?
The IUPAC name of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,4,5-trimethyloxolane-3-carboxamide (CID 79499339) is N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,4,5-trimethyloxolane-3-carboxamide.
What is the SMILES notation for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,4,5-trimethyloxolane-3-carboxamide?
The canonical SMILES for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,4,5-trimethyloxolane-3-carboxamide is CC1OC(C)C(C(=O)Nc2c(C(N)=S)cnn2C)C1C.
What is the InChIKey of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,4,5-trimethyloxolane-3-carboxamide?
The InChIKey is PZSFKXLYCGXVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-6-7(2)19-8(3)10(6)13(18)16-12-9(11(14)20)5-15-17(12)4/h5-8,10H,1-4H3,(H2,14,20)(H,16,18).
What are the key properties of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,4,5-trimethyloxolane-3-carboxamide?
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,4,5-trimethyloxolane-3-carboxamide has a molecular weight of 296.40 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,4,5-trimethyloxolane-3-carboxamide is sourced from PubChem (CID 79499339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).