3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide;hydrochloride

C13H18ClFN2OS — CID 119695826

IUPAC3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide;hydrochloride
SMILESCC(N)CC(=O)NC1CCSc2ccc(F)cc21.Cl
InChIInChI=1S/C13H17FN2OS.ClH/c1-8(15)6-13(17)16-11-4-5-18-12-3-2-9(14)7-10(11)12;/h2-3,7-8,11H,4-6,15H2,1H3,(H,16,17);1H
InChIKeyBGGANSXEUZXZFX-UHFFFAOYSA-N
MW304.82 g/mol
LogP2.64
Rot. Bonds3

About 3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide;hydrochloride

3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide;hydrochloride (PubChem CID 119695826) has the molecular formula C13H18ClFN2OS and a molecular weight of 304.82 g/mol. Its IUPAC name is 3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide;hydrochloride
PubChem CID119695826
Molecular FormulaC13H18ClFN2OS
Molecular Weight304.82 g/mol
Exact Mass304.08
IUPAC Name3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide;hydrochloride
SMILESCC(N)CC(=O)NC1CCSc2ccc(F)cc21.Cl
InChIInChI=1S/C13H17FN2OS.ClH/c1-8(15)6-13(17)16-11-4-5-18-12-3-2-9(14)7-10(11)12;/h2-3,7-8,11H,4-6,15H2,1H3,(H,16,17);1H
InChIKeyBGGANSXEUZXZFX-UHFFFAOYSA-N
XLogP2.64
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide
CID 60837944
2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride
CID 119274634
2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide;hydrochloride
CID 119274645
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-piperidin-4-ylbutanamide
CID 119695822
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-propan-2-yloxyacetamide
CID 47411869
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119695811
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,3-dimethylbutanamide
CID 47121350
2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxypropanamide
CID 81082533
3-amino-4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-4-oxobutanoic acid
CID 64897046
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-piperidin-3-ylbutanamide
CID 119695812
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
(2R)-2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,3-dimethylbutanamide
CID 103928686

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide;hydrochloride?
The IUPAC name of 3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide;hydrochloride (CID 119695826) is 3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide;hydrochloride?
The canonical SMILES for 3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide;hydrochloride is CC(N)CC(=O)NC1CCSc2ccc(F)cc21.Cl.
What is the InChIKey of 3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide;hydrochloride?
The InChIKey is BGGANSXEUZXZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2OS.ClH/c1-8(15)6-13(17)16-11-4-5-18-12-3-2-9(14)7-10(11)12;/h2-3,7-8,11H,4-6,15H2,1H3,(H,16,17);1H.
What are the key properties of 3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide;hydrochloride?
3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide;hydrochloride has a molecular weight of 304.82 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide;hydrochloride is sourced from PubChem (CID 119695826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).