N-(2-methoxypropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

C13H19NO3S — CID 102696007

IUPACN-(2-methoxypropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCOC(C)CNC1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H19NO3S/c1-10(17-2)9-14-12-7-8-18(15,16)13-6-4-3-5-11(12)13/h3-6,10,12,14H,7-9H2,1-2H3
InChIKeyAFGBMJBTHKRTSF-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.53
Rot. Bonds4

About N-(2-methoxypropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

N-(2-methoxypropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 102696007) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is N-(2-methoxypropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-(2-methoxypropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID102696007
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC NameN-(2-methoxypropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCOC(C)CNC1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H19NO3S/c1-10(17-2)9-14-12-7-8-18(15,16)13-6-4-3-5-11(12)13/h3-6,10,12,14H,7-9H2,1-2H3
InChIKeyAFGBMJBTHKRTSF-UHFFFAOYSA-N
XLogP1.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol
CID 113491993
N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43770089
1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43755058
(4R)-N-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 99856217
1,1-dioxo-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43761854
N-[(1-ethylcyclobutyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 104924977
N-[(1-methylcyclobutyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 104925158
1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
CID 43538900
N-(2-methoxypropyl)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-amine
CID 102695797
N-[(1S)-1-cyclohexylethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 81390967
N-[(2-fluorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43763671
N-[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 51877530

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxypropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-(2-methoxypropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (CID 102696007) is N-(2-methoxypropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-(2-methoxypropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-(2-methoxypropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is COC(C)CNC1CCS(=O)(=O)c2ccccc21.
What is the InChIKey of N-(2-methoxypropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is AFGBMJBTHKRTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-10(17-2)9-14-12-7-8-18(15,16)13-6-4-3-5-11(12)13/h3-6,10,12,14H,7-9H2,1-2H3.
What are the key properties of N-(2-methoxypropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
N-(2-methoxypropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 269.37 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxypropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 102696007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).