4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]benzenethiol

C12H17FN2S — CID 91656917

IUPAC4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]benzenethiol
SMILESCN1CCN(Cc2cc(F)ccc2S)CC1
InChIInChI=1S/C12H17FN2S/c1-14-4-6-15(7-5-14)9-10-8-11(13)2-3-12(10)16/h2-3,8,16H,4-7,9H2,1H3
InChIKeyJPMVQTQPIOQNER-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.86
Rot. Bonds2

About 4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]benzenethiol

4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]benzenethiol (PubChem CID 91656917) has the molecular formula C12H17FN2S and a molecular weight of 240.35 g/mol. Its IUPAC name is 4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]benzenethiol.

Molecular Properties

Compound Name4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]benzenethiol
PubChem CID91656917
Molecular FormulaC12H17FN2S
Molecular Weight240.35 g/mol
Exact Mass240.11
IUPAC Name4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]benzenethiol
SMILESCN1CCN(Cc2cc(F)ccc2S)CC1
InChIInChI=1S/C12H17FN2S/c1-14-4-6-15(7-5-14)9-10-8-11(13)2-3-12(10)16/h2-3,8,16H,4-7,9H2,1H3
InChIKeyJPMVQTQPIOQNER-UHFFFAOYSA-N
XLogP1.86
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]benzenethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2,4-difluorophenyl)methyl]-4-methylpiperazine
CID 763846
1-[(5-fluoro-1-benzofuran-3-yl)methyl]-4-methylpiperazine
CID 117174212
5-fluoro-1-methyl-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 117175000
4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid)
CID 46840136
1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-4-methylpiperazine
CID 117174687
1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylpiperazine
CID 52675587
ethane;1-[(2-fluoro-4-methylphenyl)methyl]-4-methylpiperazine
CID 145145193
1-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-4-methylpiperazine
CID 126759845
4-fluoro-2-[[4-[(5-fluoro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenol
CID 102417416
2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]aniline
CID 12973962
[2-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanamine
CID 107113059
[4-fluoro-2-(piperidin-1-ylmethyl)phenyl]methanamine
CID 64768327

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]benzenethiol?
The IUPAC name of 4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]benzenethiol (CID 91656917) is 4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]benzenethiol.
What is the SMILES notation for 4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]benzenethiol?
The canonical SMILES for 4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]benzenethiol is CN1CCN(Cc2cc(F)ccc2S)CC1.
What is the InChIKey of 4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]benzenethiol?
The InChIKey is JPMVQTQPIOQNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2S/c1-14-4-6-15(7-5-14)9-10-8-11(13)2-3-12(10)16/h2-3,8,16H,4-7,9H2,1H3.
What are the key properties of 4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]benzenethiol?
4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]benzenethiol has a molecular weight of 240.35 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]benzenethiol is sourced from PubChem (CID 91656917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).