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

C20H26N4O2S — CID 53257192

IUPAC4-(3,5-dimethoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
SMILESCOc1cc(OC)cc(N2CCN(C(=S)Nc3cc(C)cc(C)n3)CC2)c1
InChIInChI=1S/C20H26N4O2S/c1-14-9-15(2)21-19(10-14)22-20(27)24-7-5-23(6-8-24)16-11-17(25-3)13-18(12-16)26-4/h9-13H,5-8H2,1-4H3,(H,21,22,27)
InChIKeyCMKJKNOYSWLVPU-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.23
Rot. Bonds4

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

4-(3,5-dimethoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide (PubChem CID 53257192) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 4-(3,5-dimethoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3,5-dimethoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
PubChem CID53257192
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name4-(3,5-dimethoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
SMILESCOc1cc(OC)cc(N2CCN(C(=S)Nc3cc(C)cc(C)n3)CC2)c1
InChIInChI=1S/C20H26N4O2S/c1-14-9-15(2)21-19(10-14)22-20(27)24-7-5-23(6-8-24)16-11-17(25-3)13-18(12-16)26-4/h9-13H,5-8H2,1-4H3,(H,21,22,27)
InChIKeyCMKJKNOYSWLVPU-UHFFFAOYSA-N
XLogP3.23
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.23
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-dimethoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(3,5-dimethoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide (CID 53257192) is 4-(3,5-dimethoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(3,5-dimethoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(3,5-dimethoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide is COc1cc(OC)cc(N2CCN(C(=S)Nc3cc(C)cc(C)n3)CC2)c1.
What is the InChIKey of 4-(3,5-dimethoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
The InChIKey is CMKJKNOYSWLVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-14-9-15(2)21-19(10-14)22-20(27)24-7-5-23(6-8-24)16-11-17(25-3)13-18(12-16)26-4/h9-13H,5-8H2,1-4H3,(H,21,22,27).
What are the key properties of 4-(3,5-dimethoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
4-(3,5-dimethoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide has a molecular weight of 386.52 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide is sourced from PubChem (CID 53257192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).