2-(azocan-1-yl)-5-fluorobenzenecarbothioamide

C14H19FN2S — CID 63675049

IUPAC2-(azocan-1-yl)-5-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1N1CCCCCCC1
InChIInChI=1S/C14H19FN2S/c15-11-6-7-13(12(10-11)14(16)18)17-8-4-2-1-3-5-9-17/h6-7,10H,1-5,8-9H2,(H2,16,18)
InChIKeyLKZYFKAIBDMUBU-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.23
Rot. Bonds2

About 2-(azocan-1-yl)-5-fluorobenzenecarbothioamide

2-(azocan-1-yl)-5-fluorobenzenecarbothioamide (PubChem CID 63675049) has the molecular formula C14H19FN2S and a molecular weight of 266.38 g/mol. Its IUPAC name is 2-(azocan-1-yl)-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(azocan-1-yl)-5-fluorobenzenecarbothioamide
PubChem CID63675049
Molecular FormulaC14H19FN2S
Molecular Weight266.38 g/mol
Exact Mass266.13
IUPAC Name2-(azocan-1-yl)-5-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1N1CCCCCCC1
InChIInChI=1S/C14H19FN2S/c15-11-6-7-13(12(10-11)14(16)18)17-8-4-2-1-3-5-9-17/h6-7,10H,1-5,8-9H2,(H2,16,18)
InChIKeyLKZYFKAIBDMUBU-UHFFFAOYSA-N
XLogP3.23
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.23
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-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzenecarbothioamide
CID 63672722
5-fluoro-2-(4-hydroxy-4-methylazepan-1-yl)benzenecarbothioamide
CID 107404624
2-(azocan-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004264
2-(azepan-1-yl)-5-chlorobenzenecarbothioamide
CID 62494679
5-fluoro-2-[4-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 63673694
5-fluoro-N'-hydroxy-2-pyrrolidin-1-ylbenzenecarboximidamide
CID 77016942
5-chloro-2-pyrrolidin-1-ylbenzenecarbothioamide
CID 62494678
5-fluoro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
CID 63673242
2-(azepan-1-yl)-5-fluoroaniline
CID 6485407
2-(azocan-1-yl)-5-fluoroaniline
CID 28799703
5-fluoro-2-piperidin-1-ylaniline
CID 6485403
5-fluoro-2-[4-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 63978435

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-yl)-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-(azocan-1-yl)-5-fluorobenzenecarbothioamide (CID 63675049) is 2-(azocan-1-yl)-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(azocan-1-yl)-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(azocan-1-yl)-5-fluorobenzenecarbothioamide is NC(=S)c1cc(F)ccc1N1CCCCCCC1.
What is the InChIKey of 2-(azocan-1-yl)-5-fluorobenzenecarbothioamide?
The InChIKey is LKZYFKAIBDMUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2S/c15-11-6-7-13(12(10-11)14(16)18)17-8-4-2-1-3-5-9-17/h6-7,10H,1-5,8-9H2,(H2,16,18).
What are the key properties of 2-(azocan-1-yl)-5-fluorobenzenecarbothioamide?
2-(azocan-1-yl)-5-fluorobenzenecarbothioamide has a molecular weight of 266.38 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-yl)-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 63675049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).