2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-propan-2-ylpyrazolidine-1-carbothioamide

C13H20N4O2S — CID 23770459

IUPAC2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-propan-2-ylpyrazolidine-1-carbothioamide
SMILESCc1noc(C)c1C(=O)N1CCCN1C(=S)NC(C)C
InChIInChI=1S/C13H20N4O2S/c1-8(2)14-13(20)17-7-5-6-16(17)12(18)11-9(3)15-19-10(11)4/h8H,5-7H2,1-4H3,(H,14,20)
InChIKeyREKPPRTVJAYZHL-UHFFFAOYSA-N
MW296.40 g/mol
LogP1.64
Rot. Bonds2

About 2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-propan-2-ylpyrazolidine-1-carbothioamide

2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-propan-2-ylpyrazolidine-1-carbothioamide (PubChem CID 23770459) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-propan-2-ylpyrazolidine-1-carbothioamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-propan-2-ylpyrazolidine-1-carbothioamide
PubChem CID23770459
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-propan-2-ylpyrazolidine-1-carbothioamide
SMILESCc1noc(C)c1C(=O)N1CCCN1C(=S)NC(C)C
InChIInChI=1S/C13H20N4O2S/c1-8(2)14-13(20)17-7-5-6-16(17)12(18)11-9(3)15-19-10(11)4/h8H,5-7H2,1-4H3,(H,14,20)
InChIKeyREKPPRTVJAYZHL-UHFFFAOYSA-N
XLogP1.64
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-propan-2-ylpyrazolidine-1-carbothioamide?
The IUPAC name of 2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-propan-2-ylpyrazolidine-1-carbothioamide (CID 23770459) is 2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-propan-2-ylpyrazolidine-1-carbothioamide.
What is the SMILES notation for 2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-propan-2-ylpyrazolidine-1-carbothioamide?
The canonical SMILES for 2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-propan-2-ylpyrazolidine-1-carbothioamide is Cc1noc(C)c1C(=O)N1CCCN1C(=S)NC(C)C.
What is the InChIKey of 2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-propan-2-ylpyrazolidine-1-carbothioamide?
The InChIKey is REKPPRTVJAYZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-8(2)14-13(20)17-7-5-6-16(17)12(18)11-9(3)15-19-10(11)4/h8H,5-7H2,1-4H3,(H,14,20).
What are the key properties of 2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-propan-2-ylpyrazolidine-1-carbothioamide?
2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-propan-2-ylpyrazolidine-1-carbothioamide has a molecular weight of 296.40 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-propan-2-ylpyrazolidine-1-carbothioamide is sourced from PubChem (CID 23770459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).