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

C18H20ClN3O4S — CID 3445334

IUPAC2-(3-chloro-2,6-dimethoxybenzoyl)-N-(furan-2-ylmethyl)pyrazolidine-1-carbothioamide
SMILESCOc1ccc(Cl)c(OC)c1C(=O)N1CCCN1C(=S)NCc1ccco1
InChIInChI=1S/C18H20ClN3O4S/c1-24-14-7-6-13(19)16(25-2)15(14)17(23)21-8-4-9-22(21)18(27)20-11-12-5-3-10-26-12/h3,5-7,10H,4,8-9,11H2,1-2H3,(H,20,27)
InChIKeyDCSRZUFYTHYOLA-UHFFFAOYSA-N
MW409.90 g/mol
LogP3.09
Rot. Bonds5

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

2-(3-chloro-2,6-dimethoxybenzoyl)-N-(furan-2-ylmethyl)pyrazolidine-1-carbothioamide (PubChem CID 3445334) has the molecular formula C18H20ClN3O4S and a molecular weight of 409.90 g/mol. Its IUPAC name is 2-(3-chloro-2,6-dimethoxybenzoyl)-N-(furan-2-ylmethyl)pyrazolidine-1-carbothioamide.

Molecular Properties

Compound Name2-(3-chloro-2,6-dimethoxybenzoyl)-N-(furan-2-ylmethyl)pyrazolidine-1-carbothioamide
PubChem CID3445334
Molecular FormulaC18H20ClN3O4S
Molecular Weight409.90 g/mol
Exact Mass409.09
IUPAC Name2-(3-chloro-2,6-dimethoxybenzoyl)-N-(furan-2-ylmethyl)pyrazolidine-1-carbothioamide
SMILESCOc1ccc(Cl)c(OC)c1C(=O)N1CCCN1C(=S)NCc1ccco1
InChIInChI=1S/C18H20ClN3O4S/c1-24-14-7-6-13(19)16(25-2)15(14)17(23)21-8-4-9-22(21)18(27)20-11-12-5-3-10-26-12/h3,5-7,10H,4,8-9,11H2,1-2H3,(H,20,27)
InChIKeyDCSRZUFYTHYOLA-UHFFFAOYSA-N
XLogP3.09
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 53.09
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

2-(3-chloro-2,6-dimethoxybenzoyl)-N-(2-methylpropyl)pyrazolidine-1-carbothioamide
CID 3443391
[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
N-(furan-2-ylmethyl)-4-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]piperidine-1-carbothioamide
CID 23853960
4-acetyl-N-(furan-2-ylmethyl)-1,4-diazepane-1-carbothioamide
CID 3868005
2,3,5,6-tetrafluoro-N-(furan-2-ylmethylcarbamothioyl)-4-methoxybenzamide
CID 17100625
N-(furan-2-ylmethylcarbamothioyl)-3,4,5-trimethoxybenzamide
CID 1248224
2-(3-chloro-4-methoxyanilino)-N-(furan-2-ylmethyl)propanamide
CID 43088814
4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide
CID 9098056
3,5-dichloro-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4-methoxybenzamide
CID 9081404
3-(3-chloro-4-methoxyphenyl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]propanamide
CID 55512609
N-(furan-2-ylmethyl)piperazine-1-carbothioamide
CID 82287654

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2,6-dimethoxybenzoyl)-N-(furan-2-ylmethyl)pyrazolidine-1-carbothioamide?
The IUPAC name of 2-(3-chloro-2,6-dimethoxybenzoyl)-N-(furan-2-ylmethyl)pyrazolidine-1-carbothioamide (CID 3445334) is 2-(3-chloro-2,6-dimethoxybenzoyl)-N-(furan-2-ylmethyl)pyrazolidine-1-carbothioamide.
What is the SMILES notation for 2-(3-chloro-2,6-dimethoxybenzoyl)-N-(furan-2-ylmethyl)pyrazolidine-1-carbothioamide?
The canonical SMILES for 2-(3-chloro-2,6-dimethoxybenzoyl)-N-(furan-2-ylmethyl)pyrazolidine-1-carbothioamide is COc1ccc(Cl)c(OC)c1C(=O)N1CCCN1C(=S)NCc1ccco1.
What is the InChIKey of 2-(3-chloro-2,6-dimethoxybenzoyl)-N-(furan-2-ylmethyl)pyrazolidine-1-carbothioamide?
The InChIKey is DCSRZUFYTHYOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4S/c1-24-14-7-6-13(19)16(25-2)15(14)17(23)21-8-4-9-22(21)18(27)20-11-12-5-3-10-26-12/h3,5-7,10H,4,8-9,11H2,1-2H3,(H,20,27).
What are the key properties of 2-(3-chloro-2,6-dimethoxybenzoyl)-N-(furan-2-ylmethyl)pyrazolidine-1-carbothioamide?
2-(3-chloro-2,6-dimethoxybenzoyl)-N-(furan-2-ylmethyl)pyrazolidine-1-carbothioamide has a molecular weight of 409.90 g/mol, XLogP of 3.09, 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-(furan-2-ylmethyl)pyrazolidine-1-carbothioamide is sourced from PubChem (CID 3445334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).