(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methanethione

C18H19ClN2S — CID 969707

IUPAC(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methanethione
SMILESS=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H19ClN2S/c19-17-8-6-16(7-9-17)18(22)21-12-10-20(11-13-21)14-15-4-2-1-3-5-15/h1-9H,10-14H2
InChIKeyMFCCZIQFWPIGRU-UHFFFAOYSA-N
MW330.88 g/mol
LogP3.83
Rot. Bonds3

About (4-benzylpiperazin-1-yl)-(4-chlorophenyl)methanethione

(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methanethione (PubChem CID 969707) has the molecular formula C18H19ClN2S and a molecular weight of 330.88 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(4-chlorophenyl)methanethione.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methanethione
PubChem CID969707
Molecular FormulaC18H19ClN2S
Molecular Weight330.88 g/mol
Exact Mass330.10
IUPAC Name(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methanethione
SMILESS=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H19ClN2S/c19-17-8-6-16(7-9-17)18(22)21-12-10-20(11-13-21)14-15-4-2-1-3-5-15/h1-9H,10-14H2
InChIKeyMFCCZIQFWPIGRU-UHFFFAOYSA-N
XLogP3.83
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 53.83
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

Chlorcyclizine
CID 2710
Meclizine
CID 4034
Chlorcyclizine Hydrochloride
CID 62413
Norchlorcyclizine
CID 9340
Meclozine Dihydrochloride
CID 64713
Meclizine Monohydrochloride
CID 92303
Clocinizine
CID 5375618
Piperazine, 1-[(4-chlorophenyl)methyl]-, hydrochloride (1:1)
CID 20437422
1-[Bis(4-chlorophenyl)methyl]piperazine
CID 285510
Norchlorcyclizine, (-)-
CID 668697
(4-Benzyl-piperazin-1-yl)-(4-chloro-benzylidene)-amine
CID 5342900
1-Benzyl-4-(3,4-dichlorobenzyl)piperazine
CID 764022

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(4-chlorophenyl)methanethione?
The IUPAC name of (4-benzylpiperazin-1-yl)-(4-chlorophenyl)methanethione (CID 969707) is (4-benzylpiperazin-1-yl)-(4-chlorophenyl)methanethione.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(4-chlorophenyl)methanethione?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(4-chlorophenyl)methanethione is S=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(4-chlorophenyl)methanethione?
The InChIKey is MFCCZIQFWPIGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2S/c19-17-8-6-16(7-9-17)18(22)21-12-10-20(11-13-21)14-15-4-2-1-3-5-15/h1-9H,10-14H2.
What are the key properties of (4-benzylpiperazin-1-yl)-(4-chlorophenyl)methanethione?
(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methanethione has a molecular weight of 330.88 g/mol, XLogP of 3.83, 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)-(4-chlorophenyl)methanethione is sourced from PubChem (CID 969707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).