2-(2-methylsulfonylbenzoyl)-N-propylpyrazolidine-1-carbothioamide

C15H21N3O3S2 — CID 3832371

IUPAC2-(2-methylsulfonylbenzoyl)-N-propylpyrazolidine-1-carbothioamide
SMILESCCCNC(=S)N1CCCN1C(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C15H21N3O3S2/c1-3-9-16-15(22)18-11-6-10-17(18)14(19)12-7-4-5-8-13(12)23(2,20)21/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,16,22)
InChIKeyFHGIKFDNGOTFAZ-UHFFFAOYSA-N
MW355.49 g/mol
LogP1.44
Rot. Bonds4

About 2-(2-methylsulfonylbenzoyl)-N-propylpyrazolidine-1-carbothioamide

2-(2-methylsulfonylbenzoyl)-N-propylpyrazolidine-1-carbothioamide (PubChem CID 3832371) has the molecular formula C15H21N3O3S2 and a molecular weight of 355.49 g/mol. Its IUPAC name is 2-(2-methylsulfonylbenzoyl)-N-propylpyrazolidine-1-carbothioamide.

Molecular Properties

Compound Name2-(2-methylsulfonylbenzoyl)-N-propylpyrazolidine-1-carbothioamide
PubChem CID3832371
Molecular FormulaC15H21N3O3S2
Molecular Weight355.49 g/mol
Exact Mass355.10
IUPAC Name2-(2-methylsulfonylbenzoyl)-N-propylpyrazolidine-1-carbothioamide
SMILESCCCNC(=S)N1CCCN1C(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C15H21N3O3S2/c1-3-9-16-15(22)18-11-6-10-17(18)14(19)12-7-4-5-8-13(12)23(2,20)21/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,16,22)
InChIKeyFHGIKFDNGOTFAZ-UHFFFAOYSA-N
XLogP1.44
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carbothioamide
CID 5013407
2-(2-methylsulfonylbenzoyl)-N-prop-2-enylpyrazolidine-1-carboxamide
CID 3825267
2-methoxy-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]ethanone
CID 3561599
N-(2,6-dimethylphenyl)-2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carboxamide
CID 3733417
3-ethoxy-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one
CID 3436543
1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]but-2-en-1-one
CID 3561600
(2-fluoro-3-pyridinyl)-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]methanone
CID 3769600
prop-2-ynyl 2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carboxylate
CID 3764287
2-(2-methoxyethoxy)-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]ethanone
CID 3823427
[2-(5-methyl-1,2-oxazole-3-carbonyl)pyrazolidin-1-yl]-(2-methylsulfonylphenyl)methanone
CID 3716230
N-[2-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-oxoethyl]-4-nitrobenzamide
CID 3868260
(2,6-dimethoxy-3-pyridinyl)-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]methanone
CID 4670046

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfonylbenzoyl)-N-propylpyrazolidine-1-carbothioamide?
The IUPAC name of 2-(2-methylsulfonylbenzoyl)-N-propylpyrazolidine-1-carbothioamide (CID 3832371) is 2-(2-methylsulfonylbenzoyl)-N-propylpyrazolidine-1-carbothioamide.
What is the SMILES notation for 2-(2-methylsulfonylbenzoyl)-N-propylpyrazolidine-1-carbothioamide?
The canonical SMILES for 2-(2-methylsulfonylbenzoyl)-N-propylpyrazolidine-1-carbothioamide is CCCNC(=S)N1CCCN1C(=O)c1ccccc1S(C)(=O)=O.
What is the InChIKey of 2-(2-methylsulfonylbenzoyl)-N-propylpyrazolidine-1-carbothioamide?
The InChIKey is FHGIKFDNGOTFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S2/c1-3-9-16-15(22)18-11-6-10-17(18)14(19)12-7-4-5-8-13(12)23(2,20)21/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,16,22).
What are the key properties of 2-(2-methylsulfonylbenzoyl)-N-propylpyrazolidine-1-carbothioamide?
2-(2-methylsulfonylbenzoyl)-N-propylpyrazolidine-1-carbothioamide has a molecular weight of 355.49 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonylbenzoyl)-N-propylpyrazolidine-1-carbothioamide is sourced from PubChem (CID 3832371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).