(4-benzylpiperazin-1-yl)-[4-[(4-chlorophenyl)methoxy]phenyl]methanethione

C25H25ClN2OS — CID 4207157

IUPAC(4-benzylpiperazin-1-yl)-[4-[(4-chlorophenyl)methoxy]phenyl]methanethione
SMILESS=C(c1ccc(OCc2ccc(Cl)cc2)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H25ClN2OS/c26-23-10-6-21(7-11-23)19-29-24-12-8-22(9-13-24)25(30)28-16-14-27(15-17-28)18-20-4-2-1-3-5-20/h1-13H,14-19H2
InChIKeyQNMMKUJVAQKMFS-UHFFFAOYSA-N
MW437.01 g/mol
LogP5.41
Rot. Bonds6

About (4-benzylpiperazin-1-yl)-[4-[(4-chlorophenyl)methoxy]phenyl]methanethione

(4-benzylpiperazin-1-yl)-[4-[(4-chlorophenyl)methoxy]phenyl]methanethione (PubChem CID 4207157) has the molecular formula C25H25ClN2OS and a molecular weight of 437.01 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[4-[(4-chlorophenyl)methoxy]phenyl]methanethione.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[4-[(4-chlorophenyl)methoxy]phenyl]methanethione
PubChem CID4207157
Molecular FormulaC25H25ClN2OS
Molecular Weight437.01 g/mol
Exact Mass436.14
IUPAC Name(4-benzylpiperazin-1-yl)-[4-[(4-chlorophenyl)methoxy]phenyl]methanethione
SMILESS=C(c1ccc(OCc2ccc(Cl)cc2)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H25ClN2OS/c26-23-10-6-21(7-11-23)19-29-24-12-8-22(9-13-24)25(30)28-16-14-27(15-17-28)18-20-4-2-1-3-5-20/h1-13H,14-19H2
InChIKeyQNMMKUJVAQKMFS-UHFFFAOYSA-N
XLogP5.41
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.01
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-benzylpiperazin-1-yl)-[4-[(2-fluorophenyl)methoxy]phenyl]methanethione
CID 3390791
1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 6480590
1-benzyl-4-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]piperazine
CID 58422761
[4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 59382130
2-[4-(4-benzylpiperazine-1-carbothioyl)phenoxy]-N-(3,5-dichlorophenyl)acetamide
CID 126256819
2-[4-(4-benzylpiperazine-1-carbothioyl)phenoxy]-N-(2,4-dichlorophenyl)acetamide
CID 126273947
(4-benzylpiperazin-1-yl)-[2-[(4-chlorophenyl)methoxy]phenyl]methanone
CID 7964644
(4-benzylpiperazin-1-yl)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methanethione
CID 126374224
[4-[(4-chlorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329644
(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione
CID 1291602
[4-[(4-chlorophenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19296952
4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]benzoic acid
CID 10244950

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[4-[(4-chlorophenyl)methoxy]phenyl]methanethione?
The IUPAC name of (4-benzylpiperazin-1-yl)-[4-[(4-chlorophenyl)methoxy]phenyl]methanethione (CID 4207157) is (4-benzylpiperazin-1-yl)-[4-[(4-chlorophenyl)methoxy]phenyl]methanethione.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[4-[(4-chlorophenyl)methoxy]phenyl]methanethione?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[4-[(4-chlorophenyl)methoxy]phenyl]methanethione is S=C(c1ccc(OCc2ccc(Cl)cc2)cc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[4-[(4-chlorophenyl)methoxy]phenyl]methanethione?
The InChIKey is QNMMKUJVAQKMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2OS/c26-23-10-6-21(7-11-23)19-29-24-12-8-22(9-13-24)25(30)28-16-14-27(15-17-28)18-20-4-2-1-3-5-20/h1-13H,14-19H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[4-[(4-chlorophenyl)methoxy]phenyl]methanethione?
(4-benzylpiperazin-1-yl)-[4-[(4-chlorophenyl)methoxy]phenyl]methanethione has a molecular weight of 437.01 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[4-[(4-chlorophenyl)methoxy]phenyl]methanethione is sourced from PubChem (CID 4207157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).