3-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide

C13H18FN3OS — CID 43657971

IUPAC3-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCN(CCO)CC2)c(F)c1
InChIInChI=1S/C13H18FN3OS/c14-11-9-10(13(15)19)1-2-12(11)17-5-3-16(4-6-17)7-8-18/h1-2,9,18H,3-8H2,(H2,15,19)
InChIKeyRYYHDEDXIYGHMF-UHFFFAOYSA-N
MW283.37 g/mol
LogP0.57
Rot. Bonds4

About 3-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide

3-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide (PubChem CID 43657971) has the molecular formula C13H18FN3OS and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide
PubChem CID43657971
Molecular FormulaC13H18FN3OS
Molecular Weight283.37 g/mol
Exact Mass283.12
IUPAC Name3-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCN(CCO)CC2)c(F)c1
InChIInChI=1S/C13H18FN3OS/c14-11-9-10(13(15)19)1-2-12(11)17-5-3-16(4-6-17)7-8-18/h1-2,9,18H,3-8H2,(H2,15,19)
InChIKeyRYYHDEDXIYGHMF-UHFFFAOYSA-N
XLogP0.57
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide 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

3-fluoro-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide
CID 107223116
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzenecarbothioamide
CID 62890022
3-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide;hydrochloride
CID 82253607
2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide
CID 107934573
2-[4-[2-fluoro-4-(hydroxymethyl)phenyl]piperazin-1-yl]ethanol
CID 43592205
3-fluoro-4-(4-methylpiperidin-1-yl)benzenecarbothioamide
CID 43657662
3-fluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 43657969
3-chloro-4-(4-propylpiperazin-1-yl)benzenecarbothioamide
CID 63087443
3-bromo-4-(4-propylpiperazin-1-yl)benzenecarbothioamide
CID 82804418
2-[4-(2,5-difluorophenyl)piperazin-1-yl]ethanol
CID 19837148
4-(3-ethylpyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
CID 113417510
4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzenecarbothioamide
CID 66085779

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide (CID 43657971) is 3-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide is NC(=S)c1ccc(N2CCN(CCO)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide?
The InChIKey is RYYHDEDXIYGHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3OS/c14-11-9-10(13(15)19)1-2-12(11)17-5-3-16(4-6-17)7-8-18/h1-2,9,18H,3-8H2,(H2,15,19).
What are the key properties of 3-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide?
3-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide has a molecular weight of 283.37 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide is sourced from PubChem (CID 43657971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).