N-(4,6-dimethyl-2-pyridinyl)-4-(2-methylindazol-6-yl)piperazine-1-carbothioamide

C20H24N6S — CID 53257164

IUPACN-(4,6-dimethyl-2-pyridinyl)-4-(2-methylindazol-6-yl)piperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(c3ccc4cn(C)nc4c3)CC2)c1
InChIInChI=1S/C20H24N6S/c1-14-10-15(2)21-19(11-14)22-20(27)26-8-6-25(7-9-26)17-5-4-16-13-24(3)23-18(16)12-17/h4-5,10-13H,6-9H2,1-3H3,(H,21,22,27)
InChIKeyQKIYTKYAJHCFQE-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.10
Rot. Bonds2

About N-(4,6-dimethyl-2-pyridinyl)-4-(2-methylindazol-6-yl)piperazine-1-carbothioamide

N-(4,6-dimethyl-2-pyridinyl)-4-(2-methylindazol-6-yl)piperazine-1-carbothioamide (PubChem CID 53257164) has the molecular formula C20H24N6S and a molecular weight of 380.52 g/mol. Its IUPAC name is N-(4,6-dimethyl-2-pyridinyl)-4-(2-methylindazol-6-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-2-pyridinyl)-4-(2-methylindazol-6-yl)piperazine-1-carbothioamide
PubChem CID53257164
Molecular FormulaC20H24N6S
Molecular Weight380.52 g/mol
Exact Mass380.18
IUPAC NameN-(4,6-dimethyl-2-pyridinyl)-4-(2-methylindazol-6-yl)piperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(c3ccc4cn(C)nc4c3)CC2)c1
InChIInChI=1S/C20H24N6S/c1-14-10-15(2)21-19(11-14)22-20(27)26-8-6-25(7-9-26)17-5-4-16-13-24(3)23-18(16)12-17/h4-5,10-13H,6-9H2,1-3H3,(H,21,22,27)
InChIKeyQKIYTKYAJHCFQE-UHFFFAOYSA-N
XLogP3.10
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methylindazol-6-yl)piperazine-1-carbothioamide?
The IUPAC name of N-(4,6-dimethyl-2-pyridinyl)-4-(2-methylindazol-6-yl)piperazine-1-carbothioamide (CID 53257164) is N-(4,6-dimethyl-2-pyridinyl)-4-(2-methylindazol-6-yl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(4,6-dimethyl-2-pyridinyl)-4-(2-methylindazol-6-yl)piperazine-1-carbothioamide?
The canonical SMILES for N-(4,6-dimethyl-2-pyridinyl)-4-(2-methylindazol-6-yl)piperazine-1-carbothioamide is Cc1cc(C)nc(NC(=S)N2CCN(c3ccc4cn(C)nc4c3)CC2)c1.
What is the InChIKey of N-(4,6-dimethyl-2-pyridinyl)-4-(2-methylindazol-6-yl)piperazine-1-carbothioamide?
The InChIKey is QKIYTKYAJHCFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6S/c1-14-10-15(2)21-19(11-14)22-20(27)26-8-6-25(7-9-26)17-5-4-16-13-24(3)23-18(16)12-17/h4-5,10-13H,6-9H2,1-3H3,(H,21,22,27).
What are the key properties of N-(4,6-dimethyl-2-pyridinyl)-4-(2-methylindazol-6-yl)piperazine-1-carbothioamide?
N-(4,6-dimethyl-2-pyridinyl)-4-(2-methylindazol-6-yl)piperazine-1-carbothioamide has a molecular weight of 380.52 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-2-pyridinyl)-4-(2-methylindazol-6-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 53257164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).