N-[2-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethyl]acetamide

C13H17FN2OS — CID 43232888

IUPACN-[2-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethyl]acetamide
SMILESCC(=O)NCCNC1CCSc2c(F)cccc21
InChIInChI=1S/C13H17FN2OS/c1-9(17)15-6-7-16-12-5-8-18-13-10(12)3-2-4-11(13)14/h2-4,12,16H,5-8H2,1H3,(H,15,17)
InChIKeyCVWHGRJFORNGPU-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.09
Rot. Bonds4

About N-[2-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethyl]acetamide

N-[2-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethyl]acetamide (PubChem CID 43232888) has the molecular formula C13H17FN2OS and a molecular weight of 268.36 g/mol. Its IUPAC name is N-[2-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethyl]acetamide
PubChem CID43232888
Molecular FormulaC13H17FN2OS
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC NameN-[2-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethyl]acetamide
SMILESCC(=O)NCCNC1CCSc2c(F)cccc21
InChIInChI=1S/C13H17FN2OS/c1-9(17)15-6-7-16-12-5-8-18-13-10(12)3-2-4-11(13)14/h2-4,12,16H,5-8H2,1H3,(H,15,17)
InChIKeyCVWHGRJFORNGPU-UHFFFAOYSA-N
XLogP2.09
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.09
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethyl]acetamide?
The IUPAC name of N-[2-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethyl]acetamide (CID 43232888) is N-[2-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethyl]acetamide?
The canonical SMILES for N-[2-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethyl]acetamide is CC(=O)NCCNC1CCSc2c(F)cccc21.
What is the InChIKey of N-[2-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethyl]acetamide?
The InChIKey is CVWHGRJFORNGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2OS/c1-9(17)15-6-7-16-12-5-8-18-13-10(12)3-2-4-11(13)14/h2-4,12,16H,5-8H2,1H3,(H,15,17).
What are the key properties of N-[2-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethyl]acetamide?
N-[2-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethyl]acetamide has a molecular weight of 268.36 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethyl]acetamide is sourced from PubChem (CID 43232888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).