4-(1-benzofuran-5-yl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide

C20H22N4OS — CID 53257173

IUPAC4-(1-benzofuran-5-yl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(c3ccc4occc4c3)CC2)c1
InChIInChI=1S/C20H22N4OS/c1-14-11-15(2)21-19(12-14)22-20(26)24-8-6-23(7-9-24)17-3-4-18-16(13-17)5-10-25-18/h3-5,10-13H,6-9H2,1-2H3,(H,21,22,26)
InChIKeyHZJDVHVFZJLGBI-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.96
Rot. Bonds2

About 4-(1-benzofuran-5-yl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide

4-(1-benzofuran-5-yl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide (PubChem CID 53257173) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 4-(1-benzofuran-5-yl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(1-benzofuran-5-yl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
PubChem CID53257173
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name4-(1-benzofuran-5-yl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(c3ccc4occc4c3)CC2)c1
InChIInChI=1S/C20H22N4OS/c1-14-11-15(2)21-19(12-14)22-20(26)24-8-6-23(7-9-24)17-3-4-18-16(13-17)5-10-25-18/h3-5,10-13H,6-9H2,1-2H3,(H,21,22,26)
InChIKeyHZJDVHVFZJLGBI-UHFFFAOYSA-N
XLogP3.96
TPSA44.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.96
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 4-(1-benzofuran-5-yl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(1-benzofuran-5-yl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide (CID 53257173) is 4-(1-benzofuran-5-yl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(1-benzofuran-5-yl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(1-benzofuran-5-yl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide is Cc1cc(C)nc(NC(=S)N2CCN(c3ccc4occc4c3)CC2)c1.
What is the InChIKey of 4-(1-benzofuran-5-yl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
The InChIKey is HZJDVHVFZJLGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-14-11-15(2)21-19(12-14)22-20(26)24-8-6-23(7-9-24)17-3-4-18-16(13-17)5-10-25-18/h3-5,10-13H,6-9H2,1-2H3,(H,21,22,26).
What are the key properties of 4-(1-benzofuran-5-yl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
4-(1-benzofuran-5-yl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide has a molecular weight of 366.49 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-5-yl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide is sourced from PubChem (CID 53257173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).