(4-ethylpiperazin-1-yl)-(4-hydroxyphenyl)methanethione

C13H18N2OS — CID 947438

IUPAC(4-ethylpiperazin-1-yl)-(4-hydroxyphenyl)methanethione
SMILESCCN1CCN(C(=S)c2ccc(O)cc2)CC1
InChIInChI=1S/C13H18N2OS/c1-2-14-7-9-15(10-8-14)13(17)11-3-5-12(16)6-4-11/h3-6,16H,2,7-10H2,1H3
InChIKeyCCGJOMGWGAAKFE-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.71
Rot. Bonds2

About (4-ethylpiperazin-1-yl)-(4-hydroxyphenyl)methanethione

(4-ethylpiperazin-1-yl)-(4-hydroxyphenyl)methanethione (PubChem CID 947438) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-(4-hydroxyphenyl)methanethione.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-(4-hydroxyphenyl)methanethione
PubChem CID947438
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name(4-ethylpiperazin-1-yl)-(4-hydroxyphenyl)methanethione
SMILESCCN1CCN(C(=S)c2ccc(O)cc2)CC1
InChIInChI=1S/C13H18N2OS/c1-2-14-7-9-15(10-8-14)13(17)11-3-5-12(16)6-4-11/h3-6,16H,2,7-10H2,1H3
InChIKeyCCGJOMGWGAAKFE-UHFFFAOYSA-N
XLogP1.71
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethylpiperazin-1-yl)-(4-hydroxyphenyl)methanethione?
The IUPAC name of (4-ethylpiperazin-1-yl)-(4-hydroxyphenyl)methanethione (CID 947438) is (4-ethylpiperazin-1-yl)-(4-hydroxyphenyl)methanethione.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-(4-hydroxyphenyl)methanethione?
The canonical SMILES for (4-ethylpiperazin-1-yl)-(4-hydroxyphenyl)methanethione is CCN1CCN(C(=S)c2ccc(O)cc2)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-(4-hydroxyphenyl)methanethione?
The InChIKey is CCGJOMGWGAAKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-2-14-7-9-15(10-8-14)13(17)11-3-5-12(16)6-4-11/h3-6,16H,2,7-10H2,1H3.
What are the key properties of (4-ethylpiperazin-1-yl)-(4-hydroxyphenyl)methanethione?
(4-ethylpiperazin-1-yl)-(4-hydroxyphenyl)methanethione has a molecular weight of 250.37 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-(4-hydroxyphenyl)methanethione is sourced from PubChem (CID 947438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).