(4-benzylpiperazin-1-yl)-(2-methylphenyl)methanethione

C19H22N2S — CID 101069895

IUPAC(4-benzylpiperazin-1-yl)-(2-methylphenyl)methanethione
SMILESCc1ccccc1C(=S)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H22N2S/c1-16-7-5-6-10-18(16)19(22)21-13-11-20(12-14-21)15-17-8-3-2-4-9-17/h2-10H,11-15H2,1H3
InChIKeyCQOOWUUWWOWMGK-UHFFFAOYSA-N
MW310.47 g/mol
LogP3.49
Rot. Bonds3

About (4-benzylpiperazin-1-yl)-(2-methylphenyl)methanethione

(4-benzylpiperazin-1-yl)-(2-methylphenyl)methanethione (PubChem CID 101069895) has the molecular formula C19H22N2S and a molecular weight of 310.47 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(2-methylphenyl)methanethione.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(2-methylphenyl)methanethione
PubChem CID101069895
Molecular FormulaC19H22N2S
Molecular Weight310.47 g/mol
Exact Mass310.15
IUPAC Name(4-benzylpiperazin-1-yl)-(2-methylphenyl)methanethione
SMILESCc1ccccc1C(=S)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H22N2S/c1-16-7-5-6-10-18(16)19(22)21-13-11-20(12-14-21)15-17-8-3-2-4-9-17/h2-10H,11-15H2,1H3
InChIKeyCQOOWUUWWOWMGK-UHFFFAOYSA-N
XLogP3.49
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-benzylpiperazin-1-yl)-naphthalen-1-ylmethanethione
CID 3273462
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 46523708
[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]-(2-methylphenyl)methanone
CID 110284786
dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane
CID 11307142
N-[1-(4-benzylpiperazin-1-yl)-1-oxopentan-2-yl]-2-methylbenzamide
CID 42702868
[2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 4035755
(4-benzylpiperazin-1-yl)-[1-[(2-methylphenyl)methyl]piperidin-4-yl]methanone
CID 45019515
(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione
CID 1291602
1-benzyl-4-pent-2-en-3-ylpiperazine
CID 123299299
(1-benzylpiperidin-4-yl) 2-methylbenzoate
CID 18919792
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(2-methylphenyl)methanethione?
The IUPAC name of (4-benzylpiperazin-1-yl)-(2-methylphenyl)methanethione (CID 101069895) is (4-benzylpiperazin-1-yl)-(2-methylphenyl)methanethione.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(2-methylphenyl)methanethione?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(2-methylphenyl)methanethione is Cc1ccccc1C(=S)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(2-methylphenyl)methanethione?
The InChIKey is CQOOWUUWWOWMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2S/c1-16-7-5-6-10-18(16)19(22)21-13-11-20(12-14-21)15-17-8-3-2-4-9-17/h2-10H,11-15H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-(2-methylphenyl)methanethione?
(4-benzylpiperazin-1-yl)-(2-methylphenyl)methanethione has a molecular weight of 310.47 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(2-methylphenyl)methanethione is sourced from PubChem (CID 101069895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).