2-(1-phenylcyclopropanecarbonyl)-N-(3,4,5-trimethoxyphenyl)pyrazolidine-1-carbothioamide

C23H27N3O4S — CID 4636917

IUPAC2-(1-phenylcyclopropanecarbonyl)-N-(3,4,5-trimethoxyphenyl)pyrazolidine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCCN2C(=O)C2(c3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C23H27N3O4S/c1-28-18-14-17(15-19(29-2)20(18)30-3)24-22(31)26-13-7-12-25(26)21(27)23(10-11-23)16-8-5-4-6-9-16/h4-6,8-9,14-15H,7,10-13H2,1-3H3,(H,24,31)
InChIKeyRMSDSWJQXKPMGG-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.59
Rot. Bonds6

About 2-(1-phenylcyclopropanecarbonyl)-N-(3,4,5-trimethoxyphenyl)pyrazolidine-1-carbothioamide

2-(1-phenylcyclopropanecarbonyl)-N-(3,4,5-trimethoxyphenyl)pyrazolidine-1-carbothioamide (PubChem CID 4636917) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 2-(1-phenylcyclopropanecarbonyl)-N-(3,4,5-trimethoxyphenyl)pyrazolidine-1-carbothioamide.

Molecular Properties

Compound Name2-(1-phenylcyclopropanecarbonyl)-N-(3,4,5-trimethoxyphenyl)pyrazolidine-1-carbothioamide
PubChem CID4636917
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name2-(1-phenylcyclopropanecarbonyl)-N-(3,4,5-trimethoxyphenyl)pyrazolidine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCCN2C(=O)C2(c3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C23H27N3O4S/c1-28-18-14-17(15-19(29-2)20(18)30-3)24-22(31)26-13-7-12-25(26)21(27)23(10-11-23)16-8-5-4-6-9-16/h4-6,8-9,14-15H,7,10-13H2,1-3H3,(H,24,31)
InChIKeyRMSDSWJQXKPMGG-UHFFFAOYSA-N
XLogP3.59
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-oxo-6-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]hexanoate
CID 3722831
[2-oxo-2-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]ethyl] acetate
CID 5016357
N-methyl-1-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 100788749
2-methoxy-N-(3,4,5-trimethoxyphenyl)benzamide
CID 7741659
N-(3,4,5-trimethoxyphenyl)azepane-1-carboxamide
CID 3051874
1-N'-benzyl-1-N'-methyl-1-N-(3,4,5-trimethoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108975615
N-[2-nitro-4-[2-(1-phenylcyclopropanecarbonyl)pyrazolidine-1-carbonyl]phenyl]acetamide
CID 5147290
3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxo-N-(3,4,5-trimethoxyphenyl)propanamide
CID 108953427
2-(4-phenylpiperazin-1-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 2653964
1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]pent-4-yn-1-one
CID 3848834
N-(3,4,5-trimethoxyphenyl)cyclopentanecarboxamide
CID 7741672
1-amino-N-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide
CID 65464390

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylcyclopropanecarbonyl)-N-(3,4,5-trimethoxyphenyl)pyrazolidine-1-carbothioamide?
The IUPAC name of 2-(1-phenylcyclopropanecarbonyl)-N-(3,4,5-trimethoxyphenyl)pyrazolidine-1-carbothioamide (CID 4636917) is 2-(1-phenylcyclopropanecarbonyl)-N-(3,4,5-trimethoxyphenyl)pyrazolidine-1-carbothioamide.
What is the SMILES notation for 2-(1-phenylcyclopropanecarbonyl)-N-(3,4,5-trimethoxyphenyl)pyrazolidine-1-carbothioamide?
The canonical SMILES for 2-(1-phenylcyclopropanecarbonyl)-N-(3,4,5-trimethoxyphenyl)pyrazolidine-1-carbothioamide is COc1cc(NC(=S)N2CCCN2C(=O)C2(c3ccccc3)CC2)cc(OC)c1OC.
What is the InChIKey of 2-(1-phenylcyclopropanecarbonyl)-N-(3,4,5-trimethoxyphenyl)pyrazolidine-1-carbothioamide?
The InChIKey is RMSDSWJQXKPMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-28-18-14-17(15-19(29-2)20(18)30-3)24-22(31)26-13-7-12-25(26)21(27)23(10-11-23)16-8-5-4-6-9-16/h4-6,8-9,14-15H,7,10-13H2,1-3H3,(H,24,31).
What are the key properties of 2-(1-phenylcyclopropanecarbonyl)-N-(3,4,5-trimethoxyphenyl)pyrazolidine-1-carbothioamide?
2-(1-phenylcyclopropanecarbonyl)-N-(3,4,5-trimethoxyphenyl)pyrazolidine-1-carbothioamide has a molecular weight of 441.55 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylcyclopropanecarbonyl)-N-(3,4,5-trimethoxyphenyl)pyrazolidine-1-carbothioamide is sourced from PubChem (CID 4636917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).