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

C19H21ClN4O3S — CID 3299753

IUPAC2-(3-chloro-2,6-dimethoxybenzoyl)-N-(pyridin-3-ylmethyl)pyrazolidine-1-carbothioamide
SMILESCOc1ccc(Cl)c(OC)c1C(=O)N1CCCN1C(=S)NCc1cccnc1
InChIInChI=1S/C19H21ClN4O3S/c1-26-15-7-6-14(20)17(27-2)16(15)18(25)23-9-4-10-24(23)19(28)22-12-13-5-3-8-21-11-13/h3,5-8,11H,4,9-10,12H2,1-2H3,(H,22,28)
InChIKeyIORQHOUKVMEEBS-UHFFFAOYSA-N
MW420.92 g/mol
LogP2.89
Rot. Bonds5

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

2-(3-chloro-2,6-dimethoxybenzoyl)-N-(pyridin-3-ylmethyl)pyrazolidine-1-carbothioamide (PubChem CID 3299753) has the molecular formula C19H21ClN4O3S and a molecular weight of 420.92 g/mol. Its IUPAC name is 2-(3-chloro-2,6-dimethoxybenzoyl)-N-(pyridin-3-ylmethyl)pyrazolidine-1-carbothioamide.

Molecular Properties

Compound Name2-(3-chloro-2,6-dimethoxybenzoyl)-N-(pyridin-3-ylmethyl)pyrazolidine-1-carbothioamide
PubChem CID3299753
Molecular FormulaC19H21ClN4O3S
Molecular Weight420.92 g/mol
Exact Mass420.10
IUPAC Name2-(3-chloro-2,6-dimethoxybenzoyl)-N-(pyridin-3-ylmethyl)pyrazolidine-1-carbothioamide
SMILESCOc1ccc(Cl)c(OC)c1C(=O)N1CCCN1C(=S)NCc1cccnc1
InChIInChI=1S/C19H21ClN4O3S/c1-26-15-7-6-14(20)17(27-2)16(15)18(25)23-9-4-10-24(23)19(28)22-12-13-5-3-8-21-11-13/h3,5-8,11H,4,9-10,12H2,1-2H3,(H,22,28)
InChIKeyIORQHOUKVMEEBS-UHFFFAOYSA-N
XLogP2.89
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 52.89
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

N-[(3,4-dimethoxyphenyl)methyl]-N'-(pyridin-3-ylmethyl)propanediamide
CID 108947614
N-(pyridin-3-ylmethyl)-2-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]acetamide
CID 46295099
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 75490504
5-chloro-N-(pyridin-3-ylmethyl)naphthalene-1-carboxamide
CID 2995794
1-(3,4-dimethoxybenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 46412193
N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide
CID 108963572
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(pyridin-3-ylmethyl)acetamide
CID 1129943
1-(8-methoxyquinolin-5-yl)-3-(pyridin-3-ylmethyl)thiourea
CID 100596129
2-N-[(3,4-dimethoxyphenyl)methyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109137034
2-methoxy-5-(pyridin-3-ylmethylcarbamoyl)benzoyl chloride
CID 71429785
2-(2-methoxy-5-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 110767628
6-N-(3-chloro-4-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)pyridine-2,6-dicarboxamide
CID 109098282

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2,6-dimethoxybenzoyl)-N-(pyridin-3-ylmethyl)pyrazolidine-1-carbothioamide?
The IUPAC name of 2-(3-chloro-2,6-dimethoxybenzoyl)-N-(pyridin-3-ylmethyl)pyrazolidine-1-carbothioamide (CID 3299753) is 2-(3-chloro-2,6-dimethoxybenzoyl)-N-(pyridin-3-ylmethyl)pyrazolidine-1-carbothioamide.
What is the SMILES notation for 2-(3-chloro-2,6-dimethoxybenzoyl)-N-(pyridin-3-ylmethyl)pyrazolidine-1-carbothioamide?
The canonical SMILES for 2-(3-chloro-2,6-dimethoxybenzoyl)-N-(pyridin-3-ylmethyl)pyrazolidine-1-carbothioamide is COc1ccc(Cl)c(OC)c1C(=O)N1CCCN1C(=S)NCc1cccnc1.
What is the InChIKey of 2-(3-chloro-2,6-dimethoxybenzoyl)-N-(pyridin-3-ylmethyl)pyrazolidine-1-carbothioamide?
The InChIKey is IORQHOUKVMEEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3S/c1-26-15-7-6-14(20)17(27-2)16(15)18(25)23-9-4-10-24(23)19(28)22-12-13-5-3-8-21-11-13/h3,5-8,11H,4,9-10,12H2,1-2H3,(H,22,28).
What are the key properties of 2-(3-chloro-2,6-dimethoxybenzoyl)-N-(pyridin-3-ylmethyl)pyrazolidine-1-carbothioamide?
2-(3-chloro-2,6-dimethoxybenzoyl)-N-(pyridin-3-ylmethyl)pyrazolidine-1-carbothioamide has a molecular weight of 420.92 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2,6-dimethoxybenzoyl)-N-(pyridin-3-ylmethyl)pyrazolidine-1-carbothioamide is sourced from PubChem (CID 3299753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).