(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione

C20H24N2O2S — CID 1291602

IUPAC(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione
SMILESCOc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C20H24N2O2S/c1-23-18-9-8-17(14-19(18)24-2)20(25)22-12-10-21(11-13-22)15-16-6-4-3-5-7-16/h3-9,14H,10-13,15H2,1-2H3
InChIKeyCNHSDUCWKOTDFX-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.20
Rot. Bonds5

About (4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione

(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione (PubChem CID 1291602) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione
PubChem CID1291602
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione
SMILESCOc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C20H24N2O2S/c1-23-18-9-8-17(14-19(18)24-2)20(25)22-12-10-21(11-13-22)15-16-6-4-3-5-7-16/h3-9,14H,10-13,15H2,1-2H3
InChIKeyCNHSDUCWKOTDFX-UHFFFAOYSA-N
XLogP3.20
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-benzylpiperazin-1-yl)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methanethione
CID 126374224
2-[4-(4-benzylpiperazine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide
CID 126263965
(4-benzylpiperazin-1-yl)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methanethione
CID 4646277
azepan-1-yl-(3-methoxy-4-phenylmethoxyphenyl)methanethione
CID 7369964
1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 1067931
(3,4-dimethoxyphenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1072244
(4-benzylpiperazin-1-yl)-(3-ethyl-4-methoxyphenyl)methanone
CID 23766923
[4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32641638
(4-benzylpiperazin-1-yl)-(3,5-dichloro-4-ethoxyphenyl)methanethione
CID 4003675
(3,4-dimethoxyphenyl)-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methanone
CID 1015165
(3,4-dimethoxyphenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1074824
(4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-4-propan-2-yloxyphenyl)methanone
CID 51279436

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione?
The IUPAC name of (4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione (CID 1291602) is (4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione is COc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1OC.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione?
The InChIKey is CNHSDUCWKOTDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-23-18-9-8-17(14-19(18)24-2)20(25)22-12-10-21(11-13-22)15-16-6-4-3-5-7-16/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of (4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione?
(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione has a molecular weight of 356.49 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione is sourced from PubChem (CID 1291602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).