(4-benzylpiperazin-1-yl)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methanethione

C26H27BrN2O2S — CID 126374224

IUPAC(4-benzylpiperazin-1-yl)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methanethione
SMILESCOc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C26H27BrN2O2S/c1-30-25-17-22(9-12-24(25)31-19-21-7-10-23(27)11-8-21)26(32)29-15-13-28(14-16-29)18-20-5-3-2-4-6-20/h2-12,17H,13-16,18-19H2,1H3
InChIKeyQANQIZIQRUZWDN-UHFFFAOYSA-N
MW511.49 g/mol
LogP5.53
Rot. Bonds7

About (4-benzylpiperazin-1-yl)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methanethione

(4-benzylpiperazin-1-yl)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methanethione (PubChem CID 126374224) has the molecular formula C26H27BrN2O2S and a molecular weight of 511.49 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methanethione.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methanethione
PubChem CID126374224
Molecular FormulaC26H27BrN2O2S
Molecular Weight511.49 g/mol
Exact Mass510.10
IUPAC Name(4-benzylpiperazin-1-yl)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methanethione
SMILESCOc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C26H27BrN2O2S/c1-30-25-17-22(9-12-24(25)31-19-21-7-10-23(27)11-8-21)26(32)29-15-13-28(14-16-29)18-20-5-3-2-4-6-20/h2-12,17H,13-16,18-19H2,1H3
InChIKeyQANQIZIQRUZWDN-UHFFFAOYSA-N
XLogP5.53
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.49
LogP ≤ 55.53
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)-(3,4-dimethoxyphenyl)methanethione
CID 1291602
azepan-1-yl-(3-methoxy-4-phenylmethoxyphenyl)methanethione
CID 7369964
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
2-[4-(4-benzylpiperazine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide
CID 126263965
1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 1067931
(4-benzylpiperazin-1-yl)-[4-[(4-chlorophenyl)methoxy]phenyl]methanethione
CID 4207157
(4-benzylpiperazin-1-yl)-(5-bromo-2-methoxyphenyl)methanone
CID 17174738
furan-2-yl-[4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 23793021
(4-benzylpiperazin-1-yl)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methanethione
CID 4646277
(3-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanethione
CID 1142376
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid
CID 23724207
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylpiperazine
CID 782865

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methanethione?
The IUPAC name of (4-benzylpiperazin-1-yl)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methanethione (CID 126374224) is (4-benzylpiperazin-1-yl)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methanethione.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methanethione?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methanethione is COc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)ccc1OCc1ccc(Br)cc1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methanethione?
The InChIKey is QANQIZIQRUZWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O2S/c1-30-25-17-22(9-12-24(25)31-19-21-7-10-23(27)11-8-21)26(32)29-15-13-28(14-16-29)18-20-5-3-2-4-6-20/h2-12,17H,13-16,18-19H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methanethione?
(4-benzylpiperazin-1-yl)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methanethione has a molecular weight of 511.49 g/mol, XLogP of 5.53, 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)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methanethione is sourced from PubChem (CID 126374224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).