[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanethione

C14H20N2OS2 — CID 1301802

IUPAC[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanethione
SMILESCSc1ccc(C(=S)N2CCN(CCO)CC2)cc1
InChIInChI=1S/C14H20N2OS2/c1-19-13-4-2-12(3-5-13)14(18)16-8-6-15(7-9-16)10-11-17/h2-5,17H,6-11H2,1H3
InChIKeyYCGDYDCRYIFDDG-UHFFFAOYSA-N
MW296.46 g/mol
LogP1.69
Rot. Bonds4

About [4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanethione

[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanethione (PubChem CID 1301802) has the molecular formula C14H20N2OS2 and a molecular weight of 296.46 g/mol. Its IUPAC name is [4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanethione.

Molecular Properties

Compound Name[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanethione
PubChem CID1301802
Molecular FormulaC14H20N2OS2
Molecular Weight296.46 g/mol
Exact Mass296.10
IUPAC Name[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanethione
SMILESCSc1ccc(C(=S)N2CCN(CCO)CC2)cc1
InChIInChI=1S/C14H20N2OS2/c1-19-13-4-2-12(3-5-13)14(18)16-8-6-15(7-9-16)10-11-17/h2-5,17H,6-11H2,1H3
InChIKeyYCGDYDCRYIFDDG-UHFFFAOYSA-N
XLogP1.69
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 51.69
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-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanethione?
The IUPAC name of [4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanethione (CID 1301802) is [4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanethione.
What is the SMILES notation for [4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanethione?
The canonical SMILES for [4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanethione is CSc1ccc(C(=S)N2CCN(CCO)CC2)cc1.
What is the InChIKey of [4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanethione?
The InChIKey is YCGDYDCRYIFDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS2/c1-19-13-4-2-12(3-5-13)14(18)16-8-6-15(7-9-16)10-11-17/h2-5,17H,6-11H2,1H3.
What are the key properties of [4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanethione?
[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanethione has a molecular weight of 296.46 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanethione is sourced from PubChem (CID 1301802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).