(4-benzylpiperazin-1-yl)-(3,5-dichloro-4-ethoxyphenyl)methanethione

C20H22Cl2N2OS — CID 4003675

IUPAC(4-benzylpiperazin-1-yl)-(3,5-dichloro-4-ethoxyphenyl)methanethione
SMILESCCOc1c(Cl)cc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1Cl
InChIInChI=1S/C20H22Cl2N2OS/c1-2-25-19-17(21)12-16(13-18(19)22)20(26)24-10-8-23(9-11-24)14-15-6-4-3-5-7-15/h3-7,12-13H,2,8-11,14H2,1H3
InChIKeyYNJXQVQWGUFTAE-UHFFFAOYSA-N
MW409.38 g/mol
LogP4.89
Rot. Bonds5

About (4-benzylpiperazin-1-yl)-(3,5-dichloro-4-ethoxyphenyl)methanethione

(4-benzylpiperazin-1-yl)-(3,5-dichloro-4-ethoxyphenyl)methanethione (PubChem CID 4003675) has the molecular formula C20H22Cl2N2OS and a molecular weight of 409.38 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(3,5-dichloro-4-ethoxyphenyl)methanethione.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(3,5-dichloro-4-ethoxyphenyl)methanethione
PubChem CID4003675
Molecular FormulaC20H22Cl2N2OS
Molecular Weight409.38 g/mol
Exact Mass408.08
IUPAC Name(4-benzylpiperazin-1-yl)-(3,5-dichloro-4-ethoxyphenyl)methanethione
SMILESCCOc1c(Cl)cc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1Cl
InChIInChI=1S/C20H22Cl2N2OS/c1-2-25-19-17(21)12-16(13-18(19)22)20(26)24-10-8-23(9-11-24)14-15-6-4-3-5-7-15/h3-7,12-13H,2,8-11,14H2,1H3
InChIKeyYNJXQVQWGUFTAE-UHFFFAOYSA-N
XLogP4.89
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-benzylpiperazin-1-yl)-(3,5-dichloro-4-ethoxyphenyl)methanethione with MolForge

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Related Compounds

(4-benzylpiperazin-1-yl)-(3-bromo-4,5-diethoxyphenyl)methanethione
CID 3913014
2-[[4-(4-benzylpiperazine-1-carbothioyl)-2,6-dichlorophenoxy]methyl]benzonitrile
CID 3496942
(4-benzylpiperazin-1-yl)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methanethione
CID 4646277
(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione
CID 1291602
(4-benzylpiperazin-1-yl)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methanethione
CID 126373362
(4-benzylpiperazin-1-yl)-(3-chloro-4,5-dimethoxyphenyl)methanone
CID 9338329
(4-benzylpiperazin-1-yl)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanethione
CID 126377915
N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-ethoxybenzamide
CID 17174815
4-benzyl-N-(3,4,5-triethoxyphenyl)piperazine-1-carboxamide
CID 108869729
(4-benzylpiperazin-1-yl)-[4-[(4-chlorophenyl)methoxy]phenyl]methanethione
CID 4207157
4-[(3,4-dichlorophenyl)methyl]-N-(2-ethoxyphenyl)piperazine-1-carbothioamide
CID 2957065
(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 31327621

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(3,5-dichloro-4-ethoxyphenyl)methanethione?
The IUPAC name of (4-benzylpiperazin-1-yl)-(3,5-dichloro-4-ethoxyphenyl)methanethione (CID 4003675) is (4-benzylpiperazin-1-yl)-(3,5-dichloro-4-ethoxyphenyl)methanethione.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(3,5-dichloro-4-ethoxyphenyl)methanethione?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(3,5-dichloro-4-ethoxyphenyl)methanethione is CCOc1c(Cl)cc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1Cl.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(3,5-dichloro-4-ethoxyphenyl)methanethione?
The InChIKey is YNJXQVQWGUFTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2OS/c1-2-25-19-17(21)12-16(13-18(19)22)20(26)24-10-8-23(9-11-24)14-15-6-4-3-5-7-15/h3-7,12-13H,2,8-11,14H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-(3,5-dichloro-4-ethoxyphenyl)methanethione?
(4-benzylpiperazin-1-yl)-(3,5-dichloro-4-ethoxyphenyl)methanethione has a molecular weight of 409.38 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(3,5-dichloro-4-ethoxyphenyl)methanethione is sourced from PubChem (CID 4003675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).