2-fluoro-6-(4-propylazepan-1-yl)benzenecarbothioamide

C16H23FN2S — CID 79519405

IUPAC2-fluoro-6-(4-propylazepan-1-yl)benzenecarbothioamide
SMILESCCCC1CCCN(c2cccc(F)c2C(N)=S)CC1
InChIInChI=1S/C16H23FN2S/c1-2-5-12-6-4-10-19(11-9-12)14-8-3-7-13(17)15(14)16(18)20/h3,7-8,12H,2,4-6,9-11H2,1H3,(H2,18,20)
InChIKeyPBMMZYNHAXXPBI-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.87
Rot. Bonds4

About 2-fluoro-6-(4-propylazepan-1-yl)benzenecarbothioamide

2-fluoro-6-(4-propylazepan-1-yl)benzenecarbothioamide (PubChem CID 79519405) has the molecular formula C16H23FN2S and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-fluoro-6-(4-propylazepan-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-(4-propylazepan-1-yl)benzenecarbothioamide
PubChem CID79519405
Molecular FormulaC16H23FN2S
Molecular Weight294.44 g/mol
Exact Mass294.16
IUPAC Name2-fluoro-6-(4-propylazepan-1-yl)benzenecarbothioamide
SMILESCCCC1CCCN(c2cccc(F)c2C(N)=S)CC1
InChIInChI=1S/C16H23FN2S/c1-2-5-12-6-4-10-19(11-9-12)14-8-3-7-13(17)15(14)16(18)20/h3,7-8,12H,2,4-6,9-11H2,1H3,(H2,18,20)
InChIKeyPBMMZYNHAXXPBI-UHFFFAOYSA-N
XLogP3.87
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.87
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

1-[2-fluoro-6-(4-propylazepan-1-yl)phenyl]ethanone
CID 62076817
2-[1-(2-carbamothioyl-3-fluorophenyl)piperidin-4-yl]acetamide
CID 79512494
2-(4-cyclopentylpiperazin-1-yl)-6-fluorobenzenecarbothioamide
CID 79515253
2-bromo-6-(3-propylpyrrolidin-1-yl)benzenecarbothioamide
CID 114882699
3-fluoro-2-(4-propylazepan-1-yl)aniline
CID 112740498
2-(2-ethylpyrrolidin-1-yl)-6-fluorobenzenecarbothioamide
CID 79513153
2-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
CID 79515591
(1R)-1-[2-fluoro-6-(4-propylpiperidin-1-yl)phenyl]ethanamine
CID 63369022
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-fluorobenzenecarbothioamide
CID 113335719
2-fluoro-6-[(4-propylcyclohexyl)amino]benzenecarbothioamide
CID 79513531
5-bromo-4-fluoro-2-(4-propylazepan-1-yl)aniline
CID 66111343
2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzenecarbothioamide
CID 79516301

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(4-propylazepan-1-yl)benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-(4-propylazepan-1-yl)benzenecarbothioamide (CID 79519405) is 2-fluoro-6-(4-propylazepan-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-(4-propylazepan-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-(4-propylazepan-1-yl)benzenecarbothioamide is CCCC1CCCN(c2cccc(F)c2C(N)=S)CC1.
What is the InChIKey of 2-fluoro-6-(4-propylazepan-1-yl)benzenecarbothioamide?
The InChIKey is PBMMZYNHAXXPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2S/c1-2-5-12-6-4-10-19(11-9-12)14-8-3-7-13(17)15(14)16(18)20/h3,7-8,12H,2,4-6,9-11H2,1H3,(H2,18,20).
What are the key properties of 2-fluoro-6-(4-propylazepan-1-yl)benzenecarbothioamide?
2-fluoro-6-(4-propylazepan-1-yl)benzenecarbothioamide has a molecular weight of 294.44 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(4-propylazepan-1-yl)benzenecarbothioamide is sourced from PubChem (CID 79519405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).