N-(2-methoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide

C17H20N4OS — CID 940716

IUPACN-(2-methoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESCOc1ccccc1NC(=S)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H20N4OS/c1-22-15-7-3-2-6-14(15)19-17(23)21-12-10-20(11-13-21)16-8-4-5-9-18-16/h2-9H,10-13H2,1H3,(H,19,23)
InChIKeyJXEKPIMBKKZNHI-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.61
Rot. Bonds3

About N-(2-methoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide

N-(2-methoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide (PubChem CID 940716) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
PubChem CID940716
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC NameN-(2-methoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESCOc1ccccc1NC(=S)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H20N4OS/c1-22-15-7-3-2-6-14(15)19-17(23)21-12-10-20(11-13-21)16-8-4-5-9-18-16/h2-9H,10-13H2,1H3,(H,19,23)
InChIKeyJXEKPIMBKKZNHI-UHFFFAOYSA-N
XLogP2.61
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-(2-methoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide (CID 940716) is N-(2-methoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(2-methoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-(2-methoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide is COc1ccccc1NC(=S)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-(2-methoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The InChIKey is JXEKPIMBKKZNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-22-15-7-3-2-6-14(15)19-17(23)21-12-10-20(11-13-21)16-8-4-5-9-18-16/h2-9H,10-13H2,1H3,(H,19,23).
What are the key properties of N-(2-methoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
N-(2-methoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide has a molecular weight of 328.44 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 940716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).