N-(4,6-dimethyl-2-pyridinyl)-4-isoquinolin-3-ylpiperazine-1-carbothioamide

C21H23N5S — CID 53257136

IUPACN-(4,6-dimethyl-2-pyridinyl)-4-isoquinolin-3-ylpiperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(c3cc4ccccc4cn3)CC2)c1
InChIInChI=1S/C21H23N5S/c1-15-11-16(2)23-19(12-15)24-21(27)26-9-7-25(8-10-26)20-13-17-5-3-4-6-18(17)14-22-20/h3-6,11-14H,7-10H2,1-2H3,(H,23,24,27)
InChIKeyPLEHOFPBCLFYAH-UHFFFAOYSA-N
MW377.52 g/mol
LogP3.77
Rot. Bonds2

About N-(4,6-dimethyl-2-pyridinyl)-4-isoquinolin-3-ylpiperazine-1-carbothioamide

N-(4,6-dimethyl-2-pyridinyl)-4-isoquinolin-3-ylpiperazine-1-carbothioamide (PubChem CID 53257136) has the molecular formula C21H23N5S and a molecular weight of 377.52 g/mol. Its IUPAC name is N-(4,6-dimethyl-2-pyridinyl)-4-isoquinolin-3-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-2-pyridinyl)-4-isoquinolin-3-ylpiperazine-1-carbothioamide
PubChem CID53257136
Molecular FormulaC21H23N5S
Molecular Weight377.52 g/mol
Exact Mass377.17
IUPAC NameN-(4,6-dimethyl-2-pyridinyl)-4-isoquinolin-3-ylpiperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(c3cc4ccccc4cn3)CC2)c1
InChIInChI=1S/C21H23N5S/c1-15-11-16(2)23-19(12-15)24-21(27)26-9-7-25(8-10-26)20-13-17-5-3-4-6-18(17)14-22-20/h3-6,11-14H,7-10H2,1-2H3,(H,23,24,27)
InChIKeyPLEHOFPBCLFYAH-UHFFFAOYSA-N
XLogP3.77
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.52
LogP ≤ 53.77
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-(4,6-dimethyl-2-pyridinyl)-4-isoquinolin-3-ylpiperazine-1-carbothioamide?
The IUPAC name of N-(4,6-dimethyl-2-pyridinyl)-4-isoquinolin-3-ylpiperazine-1-carbothioamide (CID 53257136) is N-(4,6-dimethyl-2-pyridinyl)-4-isoquinolin-3-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(4,6-dimethyl-2-pyridinyl)-4-isoquinolin-3-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-(4,6-dimethyl-2-pyridinyl)-4-isoquinolin-3-ylpiperazine-1-carbothioamide is Cc1cc(C)nc(NC(=S)N2CCN(c3cc4ccccc4cn3)CC2)c1.
What is the InChIKey of N-(4,6-dimethyl-2-pyridinyl)-4-isoquinolin-3-ylpiperazine-1-carbothioamide?
The InChIKey is PLEHOFPBCLFYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5S/c1-15-11-16(2)23-19(12-15)24-21(27)26-9-7-25(8-10-26)20-13-17-5-3-4-6-18(17)14-22-20/h3-6,11-14H,7-10H2,1-2H3,(H,23,24,27).
What are the key properties of N-(4,6-dimethyl-2-pyridinyl)-4-isoquinolin-3-ylpiperazine-1-carbothioamide?
N-(4,6-dimethyl-2-pyridinyl)-4-isoquinolin-3-ylpiperazine-1-carbothioamide has a molecular weight of 377.52 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-2-pyridinyl)-4-isoquinolin-3-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 53257136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).