N-(1,3-benzodioxol-5-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide

C18H20N4O2S — CID 3857692

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESS=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H20N4O2S/c25-18(20-12-14-4-5-15-16(11-14)24-13-23-15)22-9-7-21(8-10-22)17-3-1-2-6-19-17/h1-6,11H,7-10,12-13H2,(H,20,25)
InChIKeyBWBPHVPQKGMRJB-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.01
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide

N-(1,3-benzodioxol-5-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide (PubChem CID 3857692) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
PubChem CID3857692
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESS=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H20N4O2S/c25-18(20-12-14-4-5-15-16(11-14)24-13-23-15)22-9-7-21(8-10-22)17-3-1-2-6-19-17/h1-6,11H,7-10,12-13H2,(H,20,25)
InChIKeyBWBPHVPQKGMRJB-UHFFFAOYSA-N
XLogP2.01
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.01
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-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)piperazine-1-carbothioamide
CID 8626881
N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
CID 43384686
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 17375184
N-(1,3-benzodioxol-5-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112860355
N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide
CID 46028433
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8924523
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112951329
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]acetamide
CID 113163250
2-(1,3-benzodioxol-5-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004822
N-(1,3-benzodioxol-5-ylmethyl)-4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-1-carbothioamide;propanoic acid
CID 25050188
2-[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperazin-1-yl]-N-methyl-N-phenylacetamide
CID 74227686
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 38349515

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide (CID 3857692) is N-(1,3-benzodioxol-5-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide is S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The InChIKey is BWBPHVPQKGMRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c25-18(20-12-14-4-5-15-16(11-14)24-13-23-15)22-9-7-21(8-10-22)17-3-1-2-6-19-17/h1-6,11H,7-10,12-13H2,(H,20,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide has a molecular weight of 356.45 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 3857692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).