methyl 4-[(2-methylphenyl)methyl]piperazine-1-carbodithioate;hydrochloride

C14H21ClN2S2 — CID 19388508

IUPACmethyl 4-[(2-methylphenyl)methyl]piperazine-1-carbodithioate;hydrochloride
SMILESCSC(=S)N1CCN(Cc2ccccc2C)CC1.Cl
InChIInChI=1S/C14H20N2S2.ClH/c1-12-5-3-4-6-13(12)11-15-7-9-16(10-8-15)14(17)18-2;/h3-6H,7-11H2,1-2H3;1H
InChIKeyHURANUHFPXYBFI-UHFFFAOYSA-N
MW316.92 g/mol
LogP3.18
Rot. Bonds2

About methyl 4-[(2-methylphenyl)methyl]piperazine-1-carbodithioate;hydrochloride

methyl 4-[(2-methylphenyl)methyl]piperazine-1-carbodithioate;hydrochloride (PubChem CID 19388508) has the molecular formula C14H21ClN2S2 and a molecular weight of 316.92 g/mol. Its IUPAC name is methyl 4-[(2-methylphenyl)methyl]piperazine-1-carbodithioate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(2-methylphenyl)methyl]piperazine-1-carbodithioate;hydrochloride
PubChem CID19388508
Molecular FormulaC14H21ClN2S2
Molecular Weight316.92 g/mol
Exact Mass316.08
IUPAC Namemethyl 4-[(2-methylphenyl)methyl]piperazine-1-carbodithioate;hydrochloride
SMILESCSC(=S)N1CCN(Cc2ccccc2C)CC1.Cl
InChIInChI=1S/C14H20N2S2.ClH/c1-12-5-3-4-6-13(12)11-15-7-9-16(10-8-15)14(17)18-2;/h3-6H,7-11H2,1-2H3;1H
InChIKeyHURANUHFPXYBFI-UHFFFAOYSA-N
XLogP3.18
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.92
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(2,3-dihydroxyphenyl)methyl]piperazine-1-carbodithioate
CID 19388473
methyl 4-[(2-nitrophenyl)methyl]piperazine-1-carbodithioate
CID 19388496
1-[(2-methylphenyl)methyl]azetidine;hydrochloride
CID 166756979
N-butan-2-yl-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289719
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 8642477
N-(4,6-dimethyl-2-pyridinyl)-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide
CID 134437838
2-(methylamino)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 120703329
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366470
[3,5-bis(methylsulfanyl)-1,2-thiazol-4-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325631
2-(2-fluorophenyl)sulfanyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55359683
(4-benzylpiperazin-1-yl)-[1-[(2-methylphenyl)methyl]piperidin-4-yl]methanone
CID 45019515

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methylphenyl)methyl]piperazine-1-carbodithioate;hydrochloride?
The IUPAC name of methyl 4-[(2-methylphenyl)methyl]piperazine-1-carbodithioate;hydrochloride (CID 19388508) is methyl 4-[(2-methylphenyl)methyl]piperazine-1-carbodithioate;hydrochloride.
What is the SMILES notation for methyl 4-[(2-methylphenyl)methyl]piperazine-1-carbodithioate;hydrochloride?
The canonical SMILES for methyl 4-[(2-methylphenyl)methyl]piperazine-1-carbodithioate;hydrochloride is CSC(=S)N1CCN(Cc2ccccc2C)CC1.Cl.
What is the InChIKey of methyl 4-[(2-methylphenyl)methyl]piperazine-1-carbodithioate;hydrochloride?
The InChIKey is HURANUHFPXYBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S2.ClH/c1-12-5-3-4-6-13(12)11-15-7-9-16(10-8-15)14(17)18-2;/h3-6H,7-11H2,1-2H3;1H.
What are the key properties of methyl 4-[(2-methylphenyl)methyl]piperazine-1-carbodithioate;hydrochloride?
methyl 4-[(2-methylphenyl)methyl]piperazine-1-carbodithioate;hydrochloride has a molecular weight of 316.92 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methylphenyl)methyl]piperazine-1-carbodithioate;hydrochloride is sourced from PubChem (CID 19388508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).