2-(3,4-dihydro-2H-1,5-benzoxazepin-5-ylmethyl)-3,3,3-trifluoropropanethioamide

C13H15F3N2OS — CID 103368818

IUPAC2-(3,4-dihydro-2H-1,5-benzoxazepin-5-ylmethyl)-3,3,3-trifluoropropanethioamide
SMILESNC(=S)C(CN1CCCOc2ccccc21)C(F)(F)F
InChIInChI=1S/C13H15F3N2OS/c14-13(15,16)9(12(17)20)8-18-6-3-7-19-11-5-2-1-4-10(11)18/h1-2,4-5,9H,3,6-8H2,(H2,17,20)
InChIKeyTXNLHFXHEBNKFR-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.74
Rot. Bonds3

About 2-(3,4-dihydro-2H-1,5-benzoxazepin-5-ylmethyl)-3,3,3-trifluoropropanethioamide

2-(3,4-dihydro-2H-1,5-benzoxazepin-5-ylmethyl)-3,3,3-trifluoropropanethioamide (PubChem CID 103368818) has the molecular formula C13H15F3N2OS and a molecular weight of 304.34 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzoxazepin-5-ylmethyl)-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzoxazepin-5-ylmethyl)-3,3,3-trifluoropropanethioamide
PubChem CID103368818
Molecular FormulaC13H15F3N2OS
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC Name2-(3,4-dihydro-2H-1,5-benzoxazepin-5-ylmethyl)-3,3,3-trifluoropropanethioamide
SMILESNC(=S)C(CN1CCCOc2ccccc21)C(F)(F)F
InChIInChI=1S/C13H15F3N2OS/c14-13(15,16)9(12(17)20)8-18-6-3-7-19-11-5-2-1-4-10(11)18/h1-2,4-5,9H,3,6-8H2,(H2,17,20)
InChIKeyTXNLHFXHEBNKFR-UHFFFAOYSA-N
XLogP2.74
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethoxyphenyl)azepane-1-carbothioamide
CID 971731
2,3,4,5-Tetrahydro-1,5-benzoxazepine
CID 577752
N-but-3-enyl-2-(3-fluorobutoxy)aniline
CID 138725719
2-(2,2-difluoroethoxy)-N-[2-[(2R)-oxolan-2-yl]ethyl]aniline
CID 164635657
1-[2-(2,2,2-Trifluoroethoxy)phenyl]piperazine
CID 10491565
3-{4-[2-(2,2,2-Trifluoroethoxy)phenyl]piperazin-1-yl}propylamine
CID 10567490
1-[4-Fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazine
CID 10958012
3-(Trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4(5H)-one
CID 13834297
N-ethyl-2-(2-fluoroethoxy)aniline
CID 15058615
N'-[1-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]ethane-1,2-diamine
CID 18727057
3-[4-[2-(1,1,2,2-Tetrafluoroethoxy)phenyl]piperazin-1-yl]propan-1-amine
CID 18798250
1-[2-(2,2,2-Trifluoroethoxy)phenyl]piperazine;hydrochloride
CID 22037174

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzoxazepin-5-ylmethyl)-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzoxazepin-5-ylmethyl)-3,3,3-trifluoropropanethioamide (CID 103368818) is 2-(3,4-dihydro-2H-1,5-benzoxazepin-5-ylmethyl)-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzoxazepin-5-ylmethyl)-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzoxazepin-5-ylmethyl)-3,3,3-trifluoropropanethioamide is NC(=S)C(CN1CCCOc2ccccc21)C(F)(F)F.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzoxazepin-5-ylmethyl)-3,3,3-trifluoropropanethioamide?
The InChIKey is TXNLHFXHEBNKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2OS/c14-13(15,16)9(12(17)20)8-18-6-3-7-19-11-5-2-1-4-10(11)18/h1-2,4-5,9H,3,6-8H2,(H2,17,20).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzoxazepin-5-ylmethyl)-3,3,3-trifluoropropanethioamide?
2-(3,4-dihydro-2H-1,5-benzoxazepin-5-ylmethyl)-3,3,3-trifluoropropanethioamide has a molecular weight of 304.34 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzoxazepin-5-ylmethyl)-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103368818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).