N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrazolidine-1-carbothioamide

C24H35N3O4S — CID 3840814

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrazolidine-1-carbothioamide
SMILESCOc1cc(CCC(=O)N2CCCN2C(=S)NCCC2=CCCCC2)cc(OC)c1OC
InChIInChI=1S/C24H35N3O4S/c1-29-20-16-19(17-21(30-2)23(20)31-3)10-11-22(28)26-14-7-15-27(26)24(32)25-13-12-18-8-5-4-6-9-18/h8,16-17H,4-7,9-15H2,1-3H3,(H,25,32)
InChIKeyGWWNGSZAKALKBS-UHFFFAOYSA-N
MW461.63 g/mol
LogP3.86
Rot. Bonds9

About N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrazolidine-1-carbothioamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrazolidine-1-carbothioamide (PubChem CID 3840814) has the molecular formula C24H35N3O4S and a molecular weight of 461.63 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrazolidine-1-carbothioamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrazolidine-1-carbothioamide
PubChem CID3840814
Molecular FormulaC24H35N3O4S
Molecular Weight461.63 g/mol
Exact Mass461.23
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrazolidine-1-carbothioamide
SMILESCOc1cc(CCC(=O)N2CCCN2C(=S)NCCC2=CCCCC2)cc(OC)c1OC
InChIInChI=1S/C24H35N3O4S/c1-29-20-16-19(17-21(30-2)23(20)31-3)10-11-22(28)26-14-7-15-27(26)24(32)25-13-12-18-8-5-4-6-9-18/h8,16-17H,4-7,9-15H2,1-3H3,(H,25,32)
InChIKeyGWWNGSZAKALKBS-UHFFFAOYSA-N
XLogP3.86
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 4-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidin-1-yl]-4-oxobutanoate
CID 3851914
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 3881246
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 27666325
N-[2-(cyclohexen-1-yl)ethyl]-2-pent-4-ynoylpyrazolidine-1-carbothioamide
CID 3707697
2-N-[2-(cyclohexen-1-yl)ethyl]-1-N-prop-2-enylpyrazolidine-1,2-dicarbothioamide
CID 3453629
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013356
2-(cyclohexen-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 18778647
ethyl 3-[[2-(3,4,5-trimethoxybenzoyl)pyrazolidine-1-carbothioyl]amino]propanoate
CID 3570098
N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methylamino]acetamide
CID 108993937
N-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carbothioamide
CID 5013407
N-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trimethoxybenzamide
CID 838037
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrazolidine-1-carbothioamide
CID 3832368

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrazolidine-1-carbothioamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrazolidine-1-carbothioamide (CID 3840814) is N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrazolidine-1-carbothioamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrazolidine-1-carbothioamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrazolidine-1-carbothioamide is COc1cc(CCC(=O)N2CCCN2C(=S)NCCC2=CCCCC2)cc(OC)c1OC.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrazolidine-1-carbothioamide?
The InChIKey is GWWNGSZAKALKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4S/c1-29-20-16-19(17-21(30-2)23(20)31-3)10-11-22(28)26-14-7-15-27(26)24(32)25-13-12-18-8-5-4-6-9-18/h8,16-17H,4-7,9-15H2,1-3H3,(H,25,32).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrazolidine-1-carbothioamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrazolidine-1-carbothioamide has a molecular weight of 461.63 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrazolidine-1-carbothioamide is sourced from PubChem (CID 3840814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).