2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzenecarbothioamide

C17H23FN2S — CID 63672722

IUPAC2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1N1CCC2(CCCCC2)CC1
InChIInChI=1S/C17H23FN2S/c18-13-4-5-15(14(12-13)16(19)21)20-10-8-17(9-11-20)6-2-1-3-7-17/h4-5,12H,1-3,6-11H2,(H2,19,21)
InChIKeyALUXEZZUYJWREH-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.01
Rot. Bonds2

About 2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzenecarbothioamide

2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzenecarbothioamide (PubChem CID 63672722) has the molecular formula C17H23FN2S and a molecular weight of 306.45 g/mol. Its IUPAC name is 2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzenecarbothioamide
PubChem CID63672722
Molecular FormulaC17H23FN2S
Molecular Weight306.45 g/mol
Exact Mass306.16
IUPAC Name2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1N1CCC2(CCCCC2)CC1
InChIInChI=1S/C17H23FN2S/c18-13-4-5-15(14(12-13)16(19)21)20-10-8-17(9-11-20)6-2-1-3-7-17/h4-5,12H,1-3,6-11H2,(H2,19,21)
InChIKeyALUXEZZUYJWREH-UHFFFAOYSA-N
XLogP4.01
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(azocan-1-yl)-5-fluorobenzenecarbothioamide
CID 63675049
2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzoic acid
CID 63534808
2-(8-azaspiro[4.5]decan-8-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004280
5-fluoro-2-(4-hydroxy-4-methylazepan-1-yl)benzenecarbothioamide
CID 107404624
5-fluoro-2-[4-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 63673694
5-fluoro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
CID 63673242
2-(4,4-dimethylpiperidin-1-yl)-5-(trifluoromethyl)benzenecarbothioamide
CID 62932311
5-fluoro-2-[4-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 63978435
2-(azocan-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004264
2-(2,8-diazaspiro[5.5]undecan-2-yl)-5-fluorobenzamide
CID 102850753
5-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide
CID 114536995
2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluorobenzenecarbothioamide
CID 63673755

Frequently Asked Questions

What is the IUPAC name of 2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzenecarbothioamide (CID 63672722) is 2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzenecarbothioamide is NC(=S)c1cc(F)ccc1N1CCC2(CCCCC2)CC1.
What is the InChIKey of 2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzenecarbothioamide?
The InChIKey is ALUXEZZUYJWREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2S/c18-13-4-5-15(14(12-13)16(19)21)20-10-8-17(9-11-20)6-2-1-3-7-17/h4-5,12H,1-3,6-11H2,(H2,19,21).
What are the key properties of 2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzenecarbothioamide?
2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzenecarbothioamide has a molecular weight of 306.45 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 63672722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).