1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolidine-1,2-dicarbothioamide

C23H28N4O4S2 — CID 3453626

IUPAC1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolidine-1,2-dicarbothioamide
SMILESCOc1ccc(CCNC(=S)N2CCCN2C(=S)NCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C23H28N4O4S2/c1-28-18-6-4-16(12-20(18)29-2)8-9-24-22(32)26-10-3-11-27(26)23(33)25-14-17-5-7-19-21(13-17)31-15-30-19/h4-7,12-13H,3,8-11,14-15H2,1-2H3,(H,24,32)(H,25,33)
InChIKeyNUBBSMDUYFDBAH-UHFFFAOYSA-N
MW488.64 g/mol
LogP2.85
Rot. Bonds7

About 1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolidine-1,2-dicarbothioamide

1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolidine-1,2-dicarbothioamide (PubChem CID 3453626) has the molecular formula C23H28N4O4S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolidine-1,2-dicarbothioamide.

Molecular Properties

Compound Name1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolidine-1,2-dicarbothioamide
PubChem CID3453626
Molecular FormulaC23H28N4O4S2
Molecular Weight488.64 g/mol
Exact Mass488.16
IUPAC Name1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolidine-1,2-dicarbothioamide
SMILESCOc1ccc(CCNC(=S)N2CCCN2C(=S)NCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C23H28N4O4S2/c1-28-18-6-4-16(12-20(18)29-2)8-9-24-22(32)26-10-3-11-27(26)23(33)25-14-17-5-7-19-21(13-17)31-15-30-19/h4-7,12-13H,3,8-11,14-15H2,1-2H3,(H,24,32)(H,25,33)
InChIKeyNUBBSMDUYFDBAH-UHFFFAOYSA-N
XLogP2.85
TPSA67.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide
CID 2957736
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111214767
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide
CID 109022589
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38210357
N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
CID 43384686
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]urea
CID 86928622
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 9321879
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111589420
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2436664
N'-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 2291128
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolidine-1,2-dicarbothioamide?
The IUPAC name of 1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolidine-1,2-dicarbothioamide (CID 3453626) is 1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolidine-1,2-dicarbothioamide.
What is the SMILES notation for 1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolidine-1,2-dicarbothioamide?
The canonical SMILES for 1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolidine-1,2-dicarbothioamide is COc1ccc(CCNC(=S)N2CCCN2C(=S)NCc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of 1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolidine-1,2-dicarbothioamide?
The InChIKey is NUBBSMDUYFDBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S2/c1-28-18-6-4-16(12-20(18)29-2)8-9-24-22(32)26-10-3-11-27(26)23(33)25-14-17-5-7-19-21(13-17)31-15-30-19/h4-7,12-13H,3,8-11,14-15H2,1-2H3,(H,24,32)(H,25,33).
What are the key properties of 1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolidine-1,2-dicarbothioamide?
1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolidine-1,2-dicarbothioamide has a molecular weight of 488.64 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolidine-1,2-dicarbothioamide is sourced from PubChem (CID 3453626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).