N-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carbothioamide

C20H27N3O3S2 — CID 5013407

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carbothioamide
SMILESCS(=O)(=O)c1ccccc1C(=O)N1CCCN1C(=S)NCCC1=CCCCC1
InChIInChI=1S/C20H27N3O3S2/c1-28(25,26)18-11-6-5-10-17(18)19(24)22-14-7-15-23(22)20(27)21-13-12-16-8-3-2-4-9-16/h5-6,8,10-11H,2-4,7,9,12-15H2,1H3,(H,21,27)
InChIKeyJOSPVQAGDWCZGO-UHFFFAOYSA-N
MW421.59 g/mol
LogP2.92
Rot. Bonds5

About N-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carbothioamide

N-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carbothioamide (PubChem CID 5013407) has the molecular formula C20H27N3O3S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carbothioamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carbothioamide
PubChem CID5013407
Molecular FormulaC20H27N3O3S2
Molecular Weight421.59 g/mol
Exact Mass421.15
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carbothioamide
SMILESCS(=O)(=O)c1ccccc1C(=O)N1CCCN1C(=S)NCCC1=CCCCC1
InChIInChI=1S/C20H27N3O3S2/c1-28(25,26)18-11-6-5-10-17(18)19(24)22-14-7-15-23(22)20(27)21-13-12-16-8-3-2-4-9-16/h5-6,8,10-11H,2-4,7,9,12-15H2,1H3,(H,21,27)
InChIKeyJOSPVQAGDWCZGO-UHFFFAOYSA-N
XLogP2.92
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylsulfonylbenzoyl)-N-propylpyrazolidine-1-carbothioamide
CID 3832371
N-[2-chloro-3-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidine-1-carbonyl]phenyl]acetamide
CID 3713029
methyl 4-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidin-1-yl]-4-oxobutanoate
CID 3851914
2-N-[2-(cyclohexen-1-yl)ethyl]-1-N-prop-2-enylpyrazolidine-1,2-dicarbothioamide
CID 3453629
2-(2-methylsulfonylbenzoyl)-N-prop-2-enylpyrazolidine-1-carboxamide
CID 3825267
N-[2-(cyclohexen-1-yl)ethyl]-2-pent-4-ynoylpyrazolidine-1-carbothioamide
CID 3707697
N-[2-(cyclohepten-1-yl)ethyl]-2-methylsulfonylaniline
CID 133477083
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrazolidine-1-carbothioamide
CID 3832368
2-chloro-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 835623
2-methoxy-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]ethanone
CID 3561599
N-[2-(cyclohexen-1-yl)ethyl]-2-(methylamino)benzamide
CID 61377844
N-(2,6-dimethylphenyl)-2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carboxamide
CID 3733417

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carbothioamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carbothioamide (CID 5013407) is N-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carbothioamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carbothioamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carbothioamide is CS(=O)(=O)c1ccccc1C(=O)N1CCCN1C(=S)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carbothioamide?
The InChIKey is JOSPVQAGDWCZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S2/c1-28(25,26)18-11-6-5-10-17(18)19(24)22-14-7-15-23(22)20(27)21-13-12-16-8-3-2-4-9-16/h5-6,8,10-11H,2-4,7,9,12-15H2,1H3,(H,21,27).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carbothioamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carbothioamide has a molecular weight of 421.59 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carbothioamide is sourced from PubChem (CID 5013407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).