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

C14H19FN2OS — CID 54924628

IUPACN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(methylamino)butanamide
SMILESCNCCCC(=O)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C14H19FN2OS/c1-16-7-2-3-14(18)17-12-6-8-19-13-5-4-10(15)9-11(12)13/h4-5,9,12,16H,2-3,6-8H2,1H3,(H,17,18)
InChIKeySYXNQALMTXBFQC-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.48
Rot. Bonds5

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

N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(methylamino)butanamide (PubChem CID 54924628) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(methylamino)butanamide
PubChem CID54924628
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(methylamino)butanamide
SMILESCNCCCC(=O)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C14H19FN2OS/c1-16-7-2-3-14(18)17-12-6-8-19-13-5-4-10(15)9-11(12)13/h4-5,9,12,16H,2-3,6-8H2,1H3,(H,17,18)
InChIKeySYXNQALMTXBFQC-UHFFFAOYSA-N
XLogP2.48
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide
CID 56684412
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,3-dimethylbutanamide
CID 47121350
4-(3,4-dimethylphenyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide
CID 24516451
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-phenylpropanamide
CID 26468671
N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-phenylpropanamide
CID 26468672
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide
CID 17417612
3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide
CID 60837944
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(4-fluorophenoxy)acetamide
CID 51247442
2-(1-aminocyclobutyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 79852067
3-(4-chlorophenyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide
CID 51886155
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(4-hydroxyphenyl)acetamide
CID 78820326

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(methylamino)butanamide?
The IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(methylamino)butanamide (CID 54924628) is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(methylamino)butanamide.
What is the SMILES notation for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(methylamino)butanamide?
The canonical SMILES for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(methylamino)butanamide is CNCCCC(=O)NC1CCSc2ccc(F)cc21.
What is the InChIKey of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(methylamino)butanamide?
The InChIKey is SYXNQALMTXBFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2OS/c1-16-7-2-3-14(18)17-12-6-8-19-13-5-4-10(15)9-11(12)13/h4-5,9,12,16H,2-3,6-8H2,1H3,(H,17,18).
What are the key properties of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(methylamino)butanamide?
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(methylamino)butanamide has a molecular weight of 282.38 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(methylamino)butanamide is sourced from PubChem (CID 54924628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).