2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-propylpyrazolidine-1-carbothioamide

C16H27N5OS — CID 3592005

IUPAC2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-propylpyrazolidine-1-carbothioamide
SMILESCCCNC(=S)N1CCCN1C(=O)c1cc(C(C)(C)C)nn1C
InChIInChI=1S/C16H27N5OS/c1-6-8-17-15(23)21-10-7-9-20(21)14(22)12-11-13(16(2,3)4)18-19(12)5/h11H,6-10H2,1-5H3,(H,17,23)
InChIKeyDSXVHIYCYLNJRC-UHFFFAOYSA-N
MW337.49 g/mol
LogP2.07
Rot. Bonds3

About 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-propylpyrazolidine-1-carbothioamide

2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-propylpyrazolidine-1-carbothioamide (PubChem CID 3592005) has the molecular formula C16H27N5OS and a molecular weight of 337.49 g/mol. Its IUPAC name is 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-propylpyrazolidine-1-carbothioamide.

Molecular Properties

Compound Name2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-propylpyrazolidine-1-carbothioamide
PubChem CID3592005
Molecular FormulaC16H27N5OS
Molecular Weight337.49 g/mol
Exact Mass337.19
IUPAC Name2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-propylpyrazolidine-1-carbothioamide
SMILESCCCNC(=S)N1CCCN1C(=O)c1cc(C(C)(C)C)nn1C
InChIInChI=1S/C16H27N5OS/c1-6-8-17-15(23)21-10-7-9-20(21)14(22)12-11-13(16(2,3)4)18-19(12)5/h11H,6-10H2,1-5H3,(H,17,23)
InChIKeyDSXVHIYCYLNJRC-UHFFFAOYSA-N
XLogP2.07
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.07
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-tert-butyl-1-methylpyrazole-5-carbonyl)-N-propylpyrazolidine-1-carbothioamide?
The IUPAC name of 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-propylpyrazolidine-1-carbothioamide (CID 3592005) is 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-propylpyrazolidine-1-carbothioamide.
What is the SMILES notation for 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-propylpyrazolidine-1-carbothioamide?
The canonical SMILES for 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-propylpyrazolidine-1-carbothioamide is CCCNC(=S)N1CCCN1C(=O)c1cc(C(C)(C)C)nn1C.
What is the InChIKey of 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-propylpyrazolidine-1-carbothioamide?
The InChIKey is DSXVHIYCYLNJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5OS/c1-6-8-17-15(23)21-10-7-9-20(21)14(22)12-11-13(16(2,3)4)18-19(12)5/h11H,6-10H2,1-5H3,(H,17,23).
What are the key properties of 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-propylpyrazolidine-1-carbothioamide?
2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-propylpyrazolidine-1-carbothioamide has a molecular weight of 337.49 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-propylpyrazolidine-1-carbothioamide is sourced from PubChem (CID 3592005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).