(4-hydroxy-3,5-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methanethione

C14H20N2O3S — CID 926148

IUPAC(4-hydroxy-3,5-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methanethione
SMILESCOc1cc(C(=S)N2CCN(C)CC2)cc(OC)c1O
InChIInChI=1S/C14H20N2O3S/c1-15-4-6-16(7-5-15)14(20)10-8-11(18-2)13(17)12(9-10)19-3/h8-9,17H,4-7H2,1-3H3
InChIKeyUSNPRVOWWGUQBY-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.33
Rot. Bonds3

About (4-hydroxy-3,5-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methanethione

(4-hydroxy-3,5-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methanethione (PubChem CID 926148) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is (4-hydroxy-3,5-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methanethione.

Molecular Properties

Compound Name(4-hydroxy-3,5-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methanethione
PubChem CID926148
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name(4-hydroxy-3,5-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methanethione
SMILESCOc1cc(C(=S)N2CCN(C)CC2)cc(OC)c1O
InChIInChI=1S/C14H20N2O3S/c1-15-4-6-16(7-5-15)14(20)10-8-11(18-2)13(17)12(9-10)19-3/h8-9,17H,4-7H2,1-3H3
InChIKeyUSNPRVOWWGUQBY-UHFFFAOYSA-N
XLogP1.33
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hydroxy-3,5-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methanethione?
The IUPAC name of (4-hydroxy-3,5-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methanethione (CID 926148) is (4-hydroxy-3,5-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methanethione.
What is the SMILES notation for (4-hydroxy-3,5-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methanethione?
The canonical SMILES for (4-hydroxy-3,5-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methanethione is COc1cc(C(=S)N2CCN(C)CC2)cc(OC)c1O.
What is the InChIKey of (4-hydroxy-3,5-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methanethione?
The InChIKey is USNPRVOWWGUQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-15-4-6-16(7-5-15)14(20)10-8-11(18-2)13(17)12(9-10)19-3/h8-9,17H,4-7H2,1-3H3.
What are the key properties of (4-hydroxy-3,5-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methanethione?
(4-hydroxy-3,5-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methanethione has a molecular weight of 296.39 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3,5-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methanethione is sourced from PubChem (CID 926148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).