2-(3-chloro-2,6-dimethoxybenzoyl)-N-(2-methylpropyl)pyrazolidine-1-carbothioamide

C17H24ClN3O3S — CID 3443391

IUPAC2-(3-chloro-2,6-dimethoxybenzoyl)-N-(2-methylpropyl)pyrazolidine-1-carbothioamide
SMILESCOc1ccc(Cl)c(OC)c1C(=O)N1CCCN1C(=S)NCC(C)C
InChIInChI=1S/C17H24ClN3O3S/c1-11(2)10-19-17(25)21-9-5-8-20(21)16(22)14-13(23-3)7-6-12(18)15(14)24-4/h6-7,11H,5,8-10H2,1-4H3,(H,19,25)
InChIKeyQMOGPUBVIXGXRZ-UHFFFAOYSA-N
MW385.92 g/mol
LogP2.95
Rot. Bonds5

About 2-(3-chloro-2,6-dimethoxybenzoyl)-N-(2-methylpropyl)pyrazolidine-1-carbothioamide

2-(3-chloro-2,6-dimethoxybenzoyl)-N-(2-methylpropyl)pyrazolidine-1-carbothioamide (PubChem CID 3443391) has the molecular formula C17H24ClN3O3S and a molecular weight of 385.92 g/mol. Its IUPAC name is 2-(3-chloro-2,6-dimethoxybenzoyl)-N-(2-methylpropyl)pyrazolidine-1-carbothioamide.

Molecular Properties

Compound Name2-(3-chloro-2,6-dimethoxybenzoyl)-N-(2-methylpropyl)pyrazolidine-1-carbothioamide
PubChem CID3443391
Molecular FormulaC17H24ClN3O3S
Molecular Weight385.92 g/mol
Exact Mass385.12
IUPAC Name2-(3-chloro-2,6-dimethoxybenzoyl)-N-(2-methylpropyl)pyrazolidine-1-carbothioamide
SMILESCOc1ccc(Cl)c(OC)c1C(=O)N1CCCN1C(=S)NCC(C)C
InChIInChI=1S/C17H24ClN3O3S/c1-11(2)10-19-17(25)21-9-5-8-20(21)16(22)14-13(23-3)7-6-12(18)15(14)24-4/h6-7,11H,5,8-10H2,1-4H3,(H,19,25)
InChIKeyQMOGPUBVIXGXRZ-UHFFFAOYSA-N
XLogP2.95
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 52.95
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

2-(3-chloro-2,6-dimethoxybenzoyl)-N-(furan-2-ylmethyl)pyrazolidine-1-carbothioamide
CID 3445334
2-(3-chloro-2,6-dimethoxybenzoyl)-N-(pyridin-3-ylmethyl)pyrazolidine-1-carbothioamide
CID 3299753
[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-cyclobutylmethanone
CID 3674670
1-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-2-ethylsulfanylethanone
CID 3806515
2-(5-bromo-3-pyridinyl)-1-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]ethanone
CID 23910486
2-[2-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
CID 3869263
N-(2-methylpropyl)-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide
CID 3853711
ethyl 3-[[2-(3,4,5-trimethoxybenzoyl)pyrazolidine-1-carbothioyl]amino]propanoate
CID 3570098
(3,6-dichloro-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 110755240
2,4-dimethoxy-3-methyl-N-(2-methylpropyl)benzamide
CID 110763321
3,6-dichloro-2-methoxy-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzamide
CID 110403154
4-(2-methoxyphenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide
CID 19655220

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2,6-dimethoxybenzoyl)-N-(2-methylpropyl)pyrazolidine-1-carbothioamide?
The IUPAC name of 2-(3-chloro-2,6-dimethoxybenzoyl)-N-(2-methylpropyl)pyrazolidine-1-carbothioamide (CID 3443391) is 2-(3-chloro-2,6-dimethoxybenzoyl)-N-(2-methylpropyl)pyrazolidine-1-carbothioamide.
What is the SMILES notation for 2-(3-chloro-2,6-dimethoxybenzoyl)-N-(2-methylpropyl)pyrazolidine-1-carbothioamide?
The canonical SMILES for 2-(3-chloro-2,6-dimethoxybenzoyl)-N-(2-methylpropyl)pyrazolidine-1-carbothioamide is COc1ccc(Cl)c(OC)c1C(=O)N1CCCN1C(=S)NCC(C)C.
What is the InChIKey of 2-(3-chloro-2,6-dimethoxybenzoyl)-N-(2-methylpropyl)pyrazolidine-1-carbothioamide?
The InChIKey is QMOGPUBVIXGXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O3S/c1-11(2)10-19-17(25)21-9-5-8-20(21)16(22)14-13(23-3)7-6-12(18)15(14)24-4/h6-7,11H,5,8-10H2,1-4H3,(H,19,25).
What are the key properties of 2-(3-chloro-2,6-dimethoxybenzoyl)-N-(2-methylpropyl)pyrazolidine-1-carbothioamide?
2-(3-chloro-2,6-dimethoxybenzoyl)-N-(2-methylpropyl)pyrazolidine-1-carbothioamide has a molecular weight of 385.92 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2,6-dimethoxybenzoyl)-N-(2-methylpropyl)pyrazolidine-1-carbothioamide is sourced from PubChem (CID 3443391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).