2-(4-cyclopentylpiperazin-1-yl)-6-fluorobenzenecarbothioamide

C16H22FN3S — CID 79515253

IUPAC2-(4-cyclopentylpiperazin-1-yl)-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1N1CCN(C2CCCC2)CC1
InChIInChI=1S/C16H22FN3S/c17-13-6-3-7-14(15(13)16(18)21)20-10-8-19(9-11-20)12-4-1-2-5-12/h3,6-7,12H,1-2,4-5,8-11H2,(H2,18,21)
InChIKeyIGDXFGUBVZWDFJ-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.52
Rot. Bonds3

About 2-(4-cyclopentylpiperazin-1-yl)-6-fluorobenzenecarbothioamide

2-(4-cyclopentylpiperazin-1-yl)-6-fluorobenzenecarbothioamide (PubChem CID 79515253) has the molecular formula C16H22FN3S and a molecular weight of 307.44 g/mol. Its IUPAC name is 2-(4-cyclopentylpiperazin-1-yl)-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(4-cyclopentylpiperazin-1-yl)-6-fluorobenzenecarbothioamide
PubChem CID79515253
Molecular FormulaC16H22FN3S
Molecular Weight307.44 g/mol
Exact Mass307.15
IUPAC Name2-(4-cyclopentylpiperazin-1-yl)-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1N1CCN(C2CCCC2)CC1
InChIInChI=1S/C16H22FN3S/c17-13-6-3-7-14(15(13)16(18)21)20-10-8-19(9-11-20)12-4-1-2-5-12/h3,6-7,12H,1-2,4-5,8-11H2,(H2,18,21)
InChIKeyIGDXFGUBVZWDFJ-UHFFFAOYSA-N
XLogP2.52
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopentylpiperazin-1-yl)-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-(4-cyclopentylpiperazin-1-yl)-6-fluorobenzenecarbothioamide (CID 79515253) is 2-(4-cyclopentylpiperazin-1-yl)-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(4-cyclopentylpiperazin-1-yl)-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(4-cyclopentylpiperazin-1-yl)-6-fluorobenzenecarbothioamide is NC(=S)c1c(F)cccc1N1CCN(C2CCCC2)CC1.
What is the InChIKey of 2-(4-cyclopentylpiperazin-1-yl)-6-fluorobenzenecarbothioamide?
The InChIKey is IGDXFGUBVZWDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3S/c17-13-6-3-7-14(15(13)16(18)21)20-10-8-19(9-11-20)12-4-1-2-5-12/h3,6-7,12H,1-2,4-5,8-11H2,(H2,18,21).
What are the key properties of 2-(4-cyclopentylpiperazin-1-yl)-6-fluorobenzenecarbothioamide?
2-(4-cyclopentylpiperazin-1-yl)-6-fluorobenzenecarbothioamide has a molecular weight of 307.44 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopentylpiperazin-1-yl)-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 79515253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).