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

C13H19FN2O2S2 — CID 103776635

IUPACN-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNC1CCSc2c(F)cccc21
InChIInChI=1S/C13H19FN2O2S2/c1-20(17,18)16-8-3-7-15-12-6-9-19-13-10(12)4-2-5-11(13)14/h2,4-5,12,15-16H,3,6-9H2,1H3
InChIKeyMBPQDPQHSKAVLZ-UHFFFAOYSA-N
MW318.44 g/mol
LogP1.89
Rot. Bonds6

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

N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]methanesulfonamide (PubChem CID 103776635) has the molecular formula C13H19FN2O2S2 and a molecular weight of 318.44 g/mol. Its IUPAC name is N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]methanesulfonamide
PubChem CID103776635
Molecular FormulaC13H19FN2O2S2
Molecular Weight318.44 g/mol
Exact Mass318.09
IUPAC NameN-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNC1CCSc2c(F)cccc21
InChIInChI=1S/C13H19FN2O2S2/c1-20(17,18)16-8-3-7-15-12-6-9-19-13-10(12)4-2-5-11(13)14/h2,4-5,12,15-16H,3,6-9H2,1H3
InChIKeyMBPQDPQHSKAVLZ-UHFFFAOYSA-N
XLogP1.89
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-fluoro-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 113348557
4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol
CID 64912576
8-fluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 62040250
8-fluoro-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43758296
8-fluoro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115896118
N-ethyl-9-fluoro-2,3,4,5-tetrahydro-1-benzothiepin-5-amine
CID 43539246
8-fluoro-N-(2-methylprop-2-enyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115575511
1-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-2-ol
CID 43776271
8-fluoro-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 60976209
8-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 115894039
8-fluoro-N-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43232589
8-fluoro-N-[2-(oxolan-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 104538069

Frequently Asked Questions

What is the IUPAC name of N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]methanesulfonamide (CID 103776635) is N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]methanesulfonamide is CS(=O)(=O)NCCCNC1CCSc2c(F)cccc21.
What is the InChIKey of N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]methanesulfonamide?
The InChIKey is MBPQDPQHSKAVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2S2/c1-20(17,18)16-8-3-7-15-12-6-9-19-13-10(12)4-2-5-11(13)14/h2,4-5,12,15-16H,3,6-9H2,1H3.
What are the key properties of N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]methanesulfonamide?
N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]methanesulfonamide has a molecular weight of 318.44 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]methanesulfonamide is sourced from PubChem (CID 103776635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).