2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzenecarbothioamide

C17H17FN2S — CID 79516301

IUPAC2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1N1CCc2ccccc2CC1
InChIInChI=1S/C17H17FN2S/c18-14-6-3-7-15(16(14)17(19)21)20-10-8-12-4-1-2-5-13(12)9-11-20/h1-7H,8-11H2,(H2,19,21)
InChIKeyPFBWXFGSCDYHJJ-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.07
Rot. Bonds2

About 2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzenecarbothioamide

2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzenecarbothioamide (PubChem CID 79516301) has the molecular formula C17H17FN2S and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzenecarbothioamide
PubChem CID79516301
Molecular FormulaC17H17FN2S
Molecular Weight300.40 g/mol
Exact Mass300.11
IUPAC Name2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1N1CCc2ccccc2CC1
InChIInChI=1S/C17H17FN2S/c18-14-6-3-7-15(16(14)17(19)21)20-10-8-12-4-1-2-5-13(12)9-11-20/h1-7H,8-11H2,(H2,19,21)
InChIKeyPFBWXFGSCDYHJJ-UHFFFAOYSA-N
XLogP3.07
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.07
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-fluoro-6-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 79519577
[2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]methanamine
CID 79516544
2-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
CID 79515591
2-(4-cyclopentylpiperazin-1-yl)-6-fluorobenzenecarbothioamide
CID 79515253
2-fluoro-6-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide
CID 79516134
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-fluorobenzenecarbothioamide
CID 113335719
2-[1-(2-carbamothioyl-3-fluorophenyl)piperidin-4-yl]acetamide
CID 79512494
2-(2,6-dimethylmorpholin-4-yl)-6-fluorobenzenecarbothioamide
CID 79513236
2-fluoro-6-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide
CID 114536984
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluorobenzenecarbothioamide
CID 104958779
2-fluoro-6-(2-oxopyrrolidin-1-yl)benzenecarbothioamide
CID 43581062
2-(2,2-dimethylmorpholin-4-yl)-6-fluorobenzenecarbothioamide
CID 79513878

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzenecarbothioamide (CID 79516301) is 2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzenecarbothioamide is NC(=S)c1c(F)cccc1N1CCc2ccccc2CC1.
What is the InChIKey of 2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzenecarbothioamide?
The InChIKey is PFBWXFGSCDYHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2S/c18-14-6-3-7-15(16(14)17(19)21)20-10-8-12-4-1-2-5-13(12)9-11-20/h1-7H,8-11H2,(H2,19,21).
What are the key properties of 2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzenecarbothioamide?
2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzenecarbothioamide has a molecular weight of 300.40 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzenecarbothioamide is sourced from PubChem (CID 79516301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).