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

C13H17F2N3OS — CID 107934573

IUPAC2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCN(CCO)CC2)c(F)c1F
InChIInChI=1S/C13H17F2N3OS/c14-11-9(13(16)20)1-2-10(12(11)15)18-5-3-17(4-6-18)7-8-19/h1-2,19H,3-8H2,(H2,16,20)
InChIKeyYBVTUDOPOQTTDW-UHFFFAOYSA-N
MW301.36 g/mol
LogP0.71
Rot. Bonds4

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

2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide (PubChem CID 107934573) has the molecular formula C13H17F2N3OS and a molecular weight of 301.36 g/mol. Its IUPAC name is 2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide
PubChem CID107934573
Molecular FormulaC13H17F2N3OS
Molecular Weight301.36 g/mol
Exact Mass301.11
IUPAC Name2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCN(CCO)CC2)c(F)c1F
InChIInChI=1S/C13H17F2N3OS/c14-11-9(13(16)20)1-2-10(12(11)15)18-5-3-17(4-6-18)7-8-19/h1-2,19H,3-8H2,(H2,16,20)
InChIKeyYBVTUDOPOQTTDW-UHFFFAOYSA-N
XLogP0.71
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide
CID 43657971
3-fluoro-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide
CID 107223116
5-fluoro-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide
CID 55232505
2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide
CID 107278204
2-[4-[2-fluoro-4-(hydroxymethyl)phenyl]piperazin-1-yl]ethanol
CID 43592205
2,3-difluoro-4-(3-hydroxypiperidin-1-yl)benzenecarbothioamide
CID 107934638
2,3-difluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 107935037
2-[4-(2,5-difluorophenyl)piperazin-1-yl]ethanol
CID 19837148
2-[4-[2-(1-aminoethyl)-4-fluorophenyl]piperazin-1-yl]ethanol
CID 43592142
4-(2,2-dimethylthiomorpholin-4-yl)-2,3-difluorobenzenecarbothioamide
CID 107935283
2,3-difluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide
CID 114017796
2,3-difluoro-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarbothioamide
CID 107935325

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide (CID 107934573) is 2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide is NC(=S)c1ccc(N2CCN(CCO)CC2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide?
The InChIKey is YBVTUDOPOQTTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3OS/c14-11-9(13(16)20)1-2-10(12(11)15)18-5-3-17(4-6-18)7-8-19/h1-2,19H,3-8H2,(H2,16,20).
What are the key properties of 2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide?
2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide has a molecular weight of 301.36 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide is sourced from PubChem (CID 107934573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).