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

C14H20ClFN2OS — CID 119274645

IUPAC2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide;hydrochloride
SMILESCC(C)C(N)C(=O)NC1CCSc2ccc(F)cc21.Cl
InChIInChI=1S/C14H19FN2OS.ClH/c1-8(2)13(16)14(18)17-11-5-6-19-12-4-3-9(15)7-10(11)12;/h3-4,7-8,11,13H,5-6,16H2,1-2H3,(H,17,18);1H
InChIKeyIDQSKZDFXBQDMJ-UHFFFAOYSA-N
MW318.85 g/mol
LogP2.88
Rot. Bonds3

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

2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide;hydrochloride (PubChem CID 119274645) has the molecular formula C14H20ClFN2OS and a molecular weight of 318.85 g/mol. Its IUPAC name is 2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide;hydrochloride
PubChem CID119274645
Molecular FormulaC14H20ClFN2OS
Molecular Weight318.85 g/mol
Exact Mass318.10
IUPAC Name2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide;hydrochloride
SMILESCC(C)C(N)C(=O)NC1CCSc2ccc(F)cc21.Cl
InChIInChI=1S/C14H19FN2OS.ClH/c1-8(2)13(16)14(18)17-11-5-6-19-12-4-3-9(15)7-10(11)12;/h3-4,7-8,11,13H,5-6,16H2,1-2H3,(H,17,18);1H
InChIKeyIDQSKZDFXBQDMJ-UHFFFAOYSA-N
XLogP2.88
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride
CID 119274634
(2R)-2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,3-dimethylbutanamide
CID 103928686
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxypropanamide
CID 113225578
2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxypropanamide
CID 81082533
3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide;hydrochloride
CID 119695826
3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide
CID 60837944
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)acetamide
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N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylbenzamide
CID 26468733
4-tert-butyl-N-[(2S)-1-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-oxopropan-2-yl]benzamide
CID 55935959
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-propan-2-yloxyacetamide
CID 47411869
(2S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-methylphenoxy)propanamide
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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide;hydrochloride?
The IUPAC name of 2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide;hydrochloride (CID 119274645) is 2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide;hydrochloride.
What is the SMILES notation for 2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide;hydrochloride?
The canonical SMILES for 2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide;hydrochloride is CC(C)C(N)C(=O)NC1CCSc2ccc(F)cc21.Cl.
What is the InChIKey of 2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide;hydrochloride?
The InChIKey is IDQSKZDFXBQDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2OS.ClH/c1-8(2)13(16)14(18)17-11-5-6-19-12-4-3-9(15)7-10(11)12;/h3-4,7-8,11,13H,5-6,16H2,1-2H3,(H,17,18);1H.
What are the key properties of 2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide;hydrochloride?
2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide;hydrochloride has a molecular weight of 318.85 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 119274645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).