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

C16H20N4S2 — CID 53257177

IUPACN-(4,6-dimethyl-2-pyridinyl)-4-thiophen-3-ylpiperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(c3ccsc3)CC2)c1
InChIInChI=1S/C16H20N4S2/c1-12-9-13(2)17-15(10-12)18-16(21)20-6-4-19(5-7-20)14-3-8-22-11-14/h3,8-11H,4-7H2,1-2H3,(H,17,18,21)
InChIKeyLEUDGZWNHHXKFD-UHFFFAOYSA-N
MW332.50 g/mol
LogP3.28
Rot. Bonds2

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

N-(4,6-dimethyl-2-pyridinyl)-4-thiophen-3-ylpiperazine-1-carbothioamide (PubChem CID 53257177) has the molecular formula C16H20N4S2 and a molecular weight of 332.50 g/mol. Its IUPAC name is N-(4,6-dimethyl-2-pyridinyl)-4-thiophen-3-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-2-pyridinyl)-4-thiophen-3-ylpiperazine-1-carbothioamide
PubChem CID53257177
Molecular FormulaC16H20N4S2
Molecular Weight332.50 g/mol
Exact Mass332.11
IUPAC NameN-(4,6-dimethyl-2-pyridinyl)-4-thiophen-3-ylpiperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(c3ccsc3)CC2)c1
InChIInChI=1S/C16H20N4S2/c1-12-9-13(2)17-15(10-12)18-16(21)20-6-4-19(5-7-20)14-3-8-22-11-14/h3,8-11H,4-7H2,1-2H3,(H,17,18,21)
InChIKeyLEUDGZWNHHXKFD-UHFFFAOYSA-N
XLogP3.28
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.50
LogP ≤ 53.28
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-thiophen-3-ylpiperazine-1-carbothioamide?
The IUPAC name of N-(4,6-dimethyl-2-pyridinyl)-4-thiophen-3-ylpiperazine-1-carbothioamide (CID 53257177) is N-(4,6-dimethyl-2-pyridinyl)-4-thiophen-3-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(4,6-dimethyl-2-pyridinyl)-4-thiophen-3-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-(4,6-dimethyl-2-pyridinyl)-4-thiophen-3-ylpiperazine-1-carbothioamide is Cc1cc(C)nc(NC(=S)N2CCN(c3ccsc3)CC2)c1.
What is the InChIKey of N-(4,6-dimethyl-2-pyridinyl)-4-thiophen-3-ylpiperazine-1-carbothioamide?
The InChIKey is LEUDGZWNHHXKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S2/c1-12-9-13(2)17-15(10-12)18-16(21)20-6-4-19(5-7-20)14-3-8-22-11-14/h3,8-11H,4-7H2,1-2H3,(H,17,18,21).
What are the key properties of N-(4,6-dimethyl-2-pyridinyl)-4-thiophen-3-ylpiperazine-1-carbothioamide?
N-(4,6-dimethyl-2-pyridinyl)-4-thiophen-3-ylpiperazine-1-carbothioamide has a molecular weight of 332.50 g/mol, XLogP of 3.28, 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-thiophen-3-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 53257177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).