(4-hydroxy-3,5-dimethylphenyl)methyl 4-methylpiperazine-1-carbodithioate

C15H22N2OS2 — CID 54064674

IUPAC(4-hydroxy-3,5-dimethylphenyl)methyl 4-methylpiperazine-1-carbodithioate
SMILESCc1cc(CSC(=S)N2CCN(C)CC2)cc(C)c1O
InChIInChI=1S/C15H22N2OS2/c1-11-8-13(9-12(2)14(11)18)10-20-15(19)17-6-4-16(3)5-7-17/h8-9,18H,4-7,10H2,1-3H3
InChIKeyMCDAUVKTEQUMJM-UHFFFAOYSA-N
MW310.49 g/mol
LogP2.77
Rot. Bonds2

About (4-hydroxy-3,5-dimethylphenyl)methyl 4-methylpiperazine-1-carbodithioate

(4-hydroxy-3,5-dimethylphenyl)methyl 4-methylpiperazine-1-carbodithioate (PubChem CID 54064674) has the molecular formula C15H22N2OS2 and a molecular weight of 310.49 g/mol. Its IUPAC name is (4-hydroxy-3,5-dimethylphenyl)methyl 4-methylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name(4-hydroxy-3,5-dimethylphenyl)methyl 4-methylpiperazine-1-carbodithioate
PubChem CID54064674
Molecular FormulaC15H22N2OS2
Molecular Weight310.49 g/mol
Exact Mass310.12
IUPAC Name(4-hydroxy-3,5-dimethylphenyl)methyl 4-methylpiperazine-1-carbodithioate
SMILESCc1cc(CSC(=S)N2CCN(C)CC2)cc(C)c1O
InChIInChI=1S/C15H22N2OS2/c1-11-8-13(9-12(2)14(11)18)10-20-15(19)17-6-4-16(3)5-7-17/h8-9,18H,4-7,10H2,1-3H3
InChIKeyMCDAUVKTEQUMJM-UHFFFAOYSA-N
XLogP2.77
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 52.77
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-hydroxy-3,5-dimethylphenyl)methyl 4-methylpiperazine-1-carbodithioate?
The IUPAC name of (4-hydroxy-3,5-dimethylphenyl)methyl 4-methylpiperazine-1-carbodithioate (CID 54064674) is (4-hydroxy-3,5-dimethylphenyl)methyl 4-methylpiperazine-1-carbodithioate.
What is the SMILES notation for (4-hydroxy-3,5-dimethylphenyl)methyl 4-methylpiperazine-1-carbodithioate?
The canonical SMILES for (4-hydroxy-3,5-dimethylphenyl)methyl 4-methylpiperazine-1-carbodithioate is Cc1cc(CSC(=S)N2CCN(C)CC2)cc(C)c1O.
What is the InChIKey of (4-hydroxy-3,5-dimethylphenyl)methyl 4-methylpiperazine-1-carbodithioate?
The InChIKey is MCDAUVKTEQUMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS2/c1-11-8-13(9-12(2)14(11)18)10-20-15(19)17-6-4-16(3)5-7-17/h8-9,18H,4-7,10H2,1-3H3.
What are the key properties of (4-hydroxy-3,5-dimethylphenyl)methyl 4-methylpiperazine-1-carbodithioate?
(4-hydroxy-3,5-dimethylphenyl)methyl 4-methylpiperazine-1-carbodithioate has a molecular weight of 310.49 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3,5-dimethylphenyl)methyl 4-methylpiperazine-1-carbodithioate is sourced from PubChem (CID 54064674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).