(4-benzylpiperazin-1-yl)-(3-bromo-4,5-diethoxyphenyl)methanethione

C22H27BrN2O2S — CID 3913014

IUPAC(4-benzylpiperazin-1-yl)-(3-bromo-4,5-diethoxyphenyl)methanethione
SMILESCCOc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)cc(Br)c1OCC
InChIInChI=1S/C22H27BrN2O2S/c1-3-26-20-15-18(14-19(23)21(20)27-4-2)22(28)25-12-10-24(11-13-25)16-17-8-6-5-7-9-17/h5-9,14-15H,3-4,10-13,16H2,1-2H3
InChIKeySFIGCMQMAJCXHY-UHFFFAOYSA-N
MW463.44 g/mol
LogP4.74
Rot. Bonds7

About (4-benzylpiperazin-1-yl)-(3-bromo-4,5-diethoxyphenyl)methanethione

(4-benzylpiperazin-1-yl)-(3-bromo-4,5-diethoxyphenyl)methanethione (PubChem CID 3913014) has the molecular formula C22H27BrN2O2S and a molecular weight of 463.44 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(3-bromo-4,5-diethoxyphenyl)methanethione.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(3-bromo-4,5-diethoxyphenyl)methanethione
PubChem CID3913014
Molecular FormulaC22H27BrN2O2S
Molecular Weight463.44 g/mol
Exact Mass462.10
IUPAC Name(4-benzylpiperazin-1-yl)-(3-bromo-4,5-diethoxyphenyl)methanethione
SMILESCCOc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)cc(Br)c1OCC
InChIInChI=1S/C22H27BrN2O2S/c1-3-26-20-15-18(14-19(23)21(20)27-4-2)22(28)25-12-10-24(11-13-25)16-17-8-6-5-7-9-17/h5-9,14-15H,3-4,10-13,16H2,1-2H3
InChIKeySFIGCMQMAJCXHY-UHFFFAOYSA-N
XLogP4.74
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 54.74
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)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methanethione
CID 126373362
(4-benzylpiperazin-1-yl)-(3,5-dichloro-4-ethoxyphenyl)methanethione
CID 4003675
N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-ethoxybenzamide
CID 17174815
(4-benzylpiperazin-1-yl)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methanethione
CID 4646277
4-benzyl-N-(3,4,5-triethoxyphenyl)piperazine-1-carboxamide
CID 108869729
(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione
CID 1291602
(4-benzylpiperazin-1-yl)-(3-bromo-4-hexoxyphenyl)methanone
CID 17174712
(4-benzylpiperazin-1-yl)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methanethione
CID 126374224
[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-pyrrolidin-1-ylmethanethione
CID 4214217
2-[4-[[(1-benzylpiperidin-4-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]acetamide;dihydrochloride
CID 17159140
2-[4-(4-benzylpiperazine-1-carbothioyl)-2-ethoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 126274009
4-benzyl-N-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 6468674

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(3-bromo-4,5-diethoxyphenyl)methanethione?
The IUPAC name of (4-benzylpiperazin-1-yl)-(3-bromo-4,5-diethoxyphenyl)methanethione (CID 3913014) is (4-benzylpiperazin-1-yl)-(3-bromo-4,5-diethoxyphenyl)methanethione.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(3-bromo-4,5-diethoxyphenyl)methanethione?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(3-bromo-4,5-diethoxyphenyl)methanethione is CCOc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)cc(Br)c1OCC.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(3-bromo-4,5-diethoxyphenyl)methanethione?
The InChIKey is SFIGCMQMAJCXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O2S/c1-3-26-20-15-18(14-19(23)21(20)27-4-2)22(28)25-12-10-24(11-13-25)16-17-8-6-5-7-9-17/h5-9,14-15H,3-4,10-13,16H2,1-2H3.
What are the key properties of (4-benzylpiperazin-1-yl)-(3-bromo-4,5-diethoxyphenyl)methanethione?
(4-benzylpiperazin-1-yl)-(3-bromo-4,5-diethoxyphenyl)methanethione has a molecular weight of 463.44 g/mol, XLogP of 4.74, 7 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-bromo-4,5-diethoxyphenyl)methanethione is sourced from PubChem (CID 3913014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).