4-(3,5-dicyanophenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide

C20H20N6S — CID 53257178

IUPAC4-(3,5-dicyanophenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(c3cc(C#N)cc(C#N)c3)CC2)c1
InChIInChI=1S/C20H20N6S/c1-14-7-15(2)23-19(8-14)24-20(27)26-5-3-25(4-6-26)18-10-16(12-21)9-17(11-18)13-22/h7-11H,3-6H2,1-2H3,(H,23,24,27)
InChIKeyCYHFZMYYBHBXOM-UHFFFAOYSA-N
MW376.49 g/mol
LogP2.96
Rot. Bonds2

About 4-(3,5-dicyanophenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide

4-(3,5-dicyanophenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide (PubChem CID 53257178) has the molecular formula C20H20N6S and a molecular weight of 376.49 g/mol. Its IUPAC name is 4-(3,5-dicyanophenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3,5-dicyanophenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
PubChem CID53257178
Molecular FormulaC20H20N6S
Molecular Weight376.49 g/mol
Exact Mass376.15
IUPAC Name4-(3,5-dicyanophenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(c3cc(C#N)cc(C#N)c3)CC2)c1
InChIInChI=1S/C20H20N6S/c1-14-7-15(2)23-19(8-14)24-20(27)26-5-3-25(4-6-26)18-10-16(12-21)9-17(11-18)13-22/h7-11H,3-6H2,1-2H3,(H,23,24,27)
InChIKeyCYHFZMYYBHBXOM-UHFFFAOYSA-N
XLogP2.96
TPSA78.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 52.96
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 4-(3,5-dicyanophenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(3,5-dicyanophenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide (CID 53257178) is 4-(3,5-dicyanophenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(3,5-dicyanophenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(3,5-dicyanophenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide is Cc1cc(C)nc(NC(=S)N2CCN(c3cc(C#N)cc(C#N)c3)CC2)c1.
What is the InChIKey of 4-(3,5-dicyanophenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
The InChIKey is CYHFZMYYBHBXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6S/c1-14-7-15(2)23-19(8-14)24-20(27)26-5-3-25(4-6-26)18-10-16(12-21)9-17(11-18)13-22/h7-11H,3-6H2,1-2H3,(H,23,24,27).
What are the key properties of 4-(3,5-dicyanophenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
4-(3,5-dicyanophenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide has a molecular weight of 376.49 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dicyanophenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide is sourced from PubChem (CID 53257178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).