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

C13H17FN2OS — CID 60837944

IUPAC3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide
SMILESCC(N)CC(=O)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C13H17FN2OS/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)
InChIKeyXVOUBVFRALTBKS-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.22
Rot. Bonds3

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

3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide (PubChem CID 60837944) has the molecular formula C13H17FN2OS and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide.

Molecular Properties

Compound Name3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide
PubChem CID60837944
Molecular FormulaC13H17FN2OS
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC Name3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide
SMILESCC(N)CC(=O)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C13H17FN2OS/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)
InChIKeyXVOUBVFRALTBKS-UHFFFAOYSA-N
XLogP2.22
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.22
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;hydrochloride
CID 119695826
2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride
CID 119274634
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
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)-3,3-dimethylbutanamide
CID 47121350
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
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119695811
(2R)-2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,3-dimethylbutanamide
CID 103928686
2-(1-aminocyclobutyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 79852067

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide?
The IUPAC name of 3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide (CID 60837944) is 3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide.
What is the SMILES notation for 3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide?
The canonical SMILES for 3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide is CC(N)CC(=O)NC1CCSc2ccc(F)cc21.
What is the InChIKey of 3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide?
The InChIKey is XVOUBVFRALTBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2OS/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).
What are the key properties of 3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide?
3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide has a molecular weight of 268.36 g/mol, XLogP of 2.22, 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 is sourced from PubChem (CID 60837944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).