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

C18H20ClN2S+ — CID 7446558

IUPAC(4-benzylpiperazin-4-ium-1-yl)-(4-chlorophenyl)methanethione
SMILESS=C(c1ccc(Cl)cc1)N1CC[NH+](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/p+1
InChIKeyMFCCZIQFWPIGRU-UHFFFAOYSA-O
MW331.89 g/mol
LogP2.42
Rot. Bonds3

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

(4-benzylpiperazin-4-ium-1-yl)-(4-chlorophenyl)methanethione (PubChem CID 7446558) has the molecular formula C18H20ClN2S+ and a molecular weight of 331.89 g/mol. Its IUPAC name is (4-benzylpiperazin-4-ium-1-yl)-(4-chlorophenyl)methanethione.

Molecular Properties

Compound Name(4-benzylpiperazin-4-ium-1-yl)-(4-chlorophenyl)methanethione
PubChem CID7446558
Molecular FormulaC18H20ClN2S+
Molecular Weight331.89 g/mol
Exact Mass331.10
IUPAC Name(4-benzylpiperazin-4-ium-1-yl)-(4-chlorophenyl)methanethione
SMILESS=C(c1ccc(Cl)cc1)N1CC[NH+](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/p+1
InChIKeyMFCCZIQFWPIGRU-UHFFFAOYSA-O
XLogP2.42
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.89
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-N-(4-chlorophenyl)piperazin-4-ium-1-carbothioamide
CID 3585498
4-[(4-chlorophenyl)methyl]-N-methylpiperazin-4-ium-1-carbothioamide
CID 8696399
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
(4-chlorophenyl)-piperidin-1-ylmethanethione
CID 617434
(4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone
CID 7441438
N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4-dichlorobenzamide
CID 2106254
(4-benzylpiperazin-1-yl)-[4-[(4-chlorophenyl)methoxy]phenyl]methanethione
CID 4207157
N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide
CID 6963153
N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-bromobenzamide
CID 2420335
(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-naphthalen-2-ylethanimine
CID 7422706
N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide
CID 2228964
(4-benzylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione
CID 2203511

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-(4-chlorophenyl)methanethione?
The IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-(4-chlorophenyl)methanethione (CID 7446558) is (4-benzylpiperazin-4-ium-1-yl)-(4-chlorophenyl)methanethione.
What is the SMILES notation for (4-benzylpiperazin-4-ium-1-yl)-(4-chlorophenyl)methanethione?
The canonical SMILES for (4-benzylpiperazin-4-ium-1-yl)-(4-chlorophenyl)methanethione is S=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-4-ium-1-yl)-(4-chlorophenyl)methanethione?
The InChIKey is MFCCZIQFWPIGRU-UHFFFAOYSA-O. 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/p+1.
What are the key properties of (4-benzylpiperazin-4-ium-1-yl)-(4-chlorophenyl)methanethione?
(4-benzylpiperazin-4-ium-1-yl)-(4-chlorophenyl)methanethione has a molecular weight of 331.89 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-4-ium-1-yl)-(4-chlorophenyl)methanethione is sourced from PubChem (CID 7446558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).