4-(3,5-dichlorophenyl)-N-(6-methoxy-2-pyridinyl)piperazine-1-carbothioamide

C17H18Cl2N4OS — CID 53257117

IUPAC4-(3,5-dichlorophenyl)-N-(6-methoxy-2-pyridinyl)piperazine-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)n1
InChIInChI=1S/C17H18Cl2N4OS/c1-24-16-4-2-3-15(20-16)21-17(25)23-7-5-22(6-8-23)14-10-12(18)9-13(19)11-14/h2-4,9-11H,5-8H2,1H3,(H,20,21,25)
InChIKeyWBTRFHWUICIEFK-UHFFFAOYSA-N
MW397.33 g/mol
LogP3.92
Rot. Bonds3

About 4-(3,5-dichlorophenyl)-N-(6-methoxy-2-pyridinyl)piperazine-1-carbothioamide

4-(3,5-dichlorophenyl)-N-(6-methoxy-2-pyridinyl)piperazine-1-carbothioamide (PubChem CID 53257117) has the molecular formula C17H18Cl2N4OS and a molecular weight of 397.33 g/mol. Its IUPAC name is 4-(3,5-dichlorophenyl)-N-(6-methoxy-2-pyridinyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3,5-dichlorophenyl)-N-(6-methoxy-2-pyridinyl)piperazine-1-carbothioamide
PubChem CID53257117
Molecular FormulaC17H18Cl2N4OS
Molecular Weight397.33 g/mol
Exact Mass396.06
IUPAC Name4-(3,5-dichlorophenyl)-N-(6-methoxy-2-pyridinyl)piperazine-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)n1
InChIInChI=1S/C17H18Cl2N4OS/c1-24-16-4-2-3-15(20-16)21-17(25)23-7-5-22(6-8-23)14-10-12(18)9-13(19)11-14/h2-4,9-11H,5-8H2,1H3,(H,20,21,25)
InChIKeyWBTRFHWUICIEFK-UHFFFAOYSA-N
XLogP3.92
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 53.92
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-(3,5-dichlorophenyl)-N-(6-methoxy-2-pyridinyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(3,5-dichlorophenyl)-N-(6-methoxy-2-pyridinyl)piperazine-1-carbothioamide (CID 53257117) is 4-(3,5-dichlorophenyl)-N-(6-methoxy-2-pyridinyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(3,5-dichlorophenyl)-N-(6-methoxy-2-pyridinyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(3,5-dichlorophenyl)-N-(6-methoxy-2-pyridinyl)piperazine-1-carbothioamide is COc1cccc(NC(=S)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)n1.
What is the InChIKey of 4-(3,5-dichlorophenyl)-N-(6-methoxy-2-pyridinyl)piperazine-1-carbothioamide?
The InChIKey is WBTRFHWUICIEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N4OS/c1-24-16-4-2-3-15(20-16)21-17(25)23-7-5-22(6-8-23)14-10-12(18)9-13(19)11-14/h2-4,9-11H,5-8H2,1H3,(H,20,21,25).
What are the key properties of 4-(3,5-dichlorophenyl)-N-(6-methoxy-2-pyridinyl)piperazine-1-carbothioamide?
4-(3,5-dichlorophenyl)-N-(6-methoxy-2-pyridinyl)piperazine-1-carbothioamide has a molecular weight of 397.33 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichlorophenyl)-N-(6-methoxy-2-pyridinyl)piperazine-1-carbothioamide is sourced from PubChem (CID 53257117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).