sodium 4-(4-ethylpiperazin-1-yl)benzenethiolate

C12H17N2NaS — CID 163265369

IUPACsodium 4-(4-ethylpiperazin-1-yl)benzenethiolate
SMILESCCN1CCN(c2ccc([S-])cc2)CC1.[Na+]
InChIInChI=1S/C12H18N2S.Na/c1-2-13-7-9-14(10-8-13)11-3-5-12(15)6-4-11;/h3-6,15H,2,7-10H2,1H3;/q;+1/p-1
InChIKeyLXNJQPSXLVDJLT-UHFFFAOYSA-M
MW244.34 g/mol
LogP-1.26
Rot. Bonds2

About sodium 4-(4-ethylpiperazin-1-yl)benzenethiolate

sodium 4-(4-ethylpiperazin-1-yl)benzenethiolate (PubChem CID 163265369) has the molecular formula C12H17N2NaS and a molecular weight of 244.34 g/mol. Its IUPAC name is sodium 4-(4-ethylpiperazin-1-yl)benzenethiolate.

Molecular Properties

Compound Namesodium 4-(4-ethylpiperazin-1-yl)benzenethiolate
PubChem CID163265369
Molecular FormulaC12H17N2NaS
Molecular Weight244.34 g/mol
Exact Mass244.10
IUPAC Namesodium 4-(4-ethylpiperazin-1-yl)benzenethiolate
SMILESCCN1CCN(c2ccc([S-])cc2)CC1.[Na+]
InChIInChI=1S/C12H18N2S.Na/c1-2-13-7-9-14(10-8-13)11-3-5-12(15)6-4-11;/h3-6,15H,2,7-10H2,1H3;/q;+1/p-1
InChIKeyLXNJQPSXLVDJLT-UHFFFAOYSA-M
XLogP-1.26
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 5-1.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

ethane;1-ethyl-4-(4-methylphenyl)-1,4-diazepane
CID 177351014
1-ethyl-4-(4-propan-2-ylphenyl)piperazine;bis(1-methyl-4-(4-propan-2-ylphenyl)piperazine)
CID 158500114
4-(4-ethylpiperazin-1-yl)-N'-hydroxybenzenecarboximidamide;trihydrochloride
CID 139714848
N-butyl-4-(4-ethylpiperazin-1-yl)aniline
CID 112721980
N-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]propan-2-amine
CID 43281242
1-ethyl-4-pyridin-4-yl-1,4-diazepane
CID 121451794
4-(4-ethylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)aniline
CID 112722012
N-(cyclopropylmethyl)-4-(4-ethylpiperazin-1-yl)aniline
CID 112721998
4-[4-(4-ethylpiperazin-1-yl)phenyl]benzenesulfonyl chloride
CID 121464195
1-(3,5-dimethoxyphenyl)-4-ethylpiperazine
CID 143598581
N-benzyl-4-(4-ethylpiperazin-1-yl)aniline
CID 112721983
N-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 63059986

Frequently Asked Questions

What is the IUPAC name of sodium 4-(4-ethylpiperazin-1-yl)benzenethiolate?
The IUPAC name of sodium 4-(4-ethylpiperazin-1-yl)benzenethiolate (CID 163265369) is sodium 4-(4-ethylpiperazin-1-yl)benzenethiolate.
What is the SMILES notation for sodium 4-(4-ethylpiperazin-1-yl)benzenethiolate?
The canonical SMILES for sodium 4-(4-ethylpiperazin-1-yl)benzenethiolate is CCN1CCN(c2ccc([S-])cc2)CC1.[Na+].
What is the InChIKey of sodium 4-(4-ethylpiperazin-1-yl)benzenethiolate?
The InChIKey is LXNJQPSXLVDJLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18N2S.Na/c1-2-13-7-9-14(10-8-13)11-3-5-12(15)6-4-11;/h3-6,15H,2,7-10H2,1H3;/q;+1/p-1.
What are the key properties of sodium 4-(4-ethylpiperazin-1-yl)benzenethiolate?
sodium 4-(4-ethylpiperazin-1-yl)benzenethiolate has a molecular weight of 244.34 g/mol, XLogP of -1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(4-ethylpiperazin-1-yl)benzenethiolate is sourced from PubChem (CID 163265369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).