N-hex-5-ynyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

C15H19NO2S — CID 104925177

IUPACN-hex-5-ynyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESC#CCCCCNC1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H19NO2S/c1-2-3-4-7-11-16-14-10-12-19(17,18)15-9-6-5-8-13(14)15/h1,5-6,8-9,14,16H,3-4,7,10-12H2
InChIKeyRLDCYZWPMZTIGF-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.30
Rot. Bonds5

About N-hex-5-ynyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

N-hex-5-ynyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 104925177) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is N-hex-5-ynyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-hex-5-ynyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID104925177
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC NameN-hex-5-ynyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESC#CCCCCNC1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H19NO2S/c1-2-3-4-7-11-16-14-10-12-19(17,18)15-9-6-5-8-13(14)15/h1,5-6,8-9,14,16H,3-4,7,10-12H2
InChIKeyRLDCYZWPMZTIGF-UHFFFAOYSA-N
XLogP2.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-dioxo-N-pent-4-ynyl-2,3-dihydro-1-benzothiophen-3-amine
CID 114160013
1,1-dioxo-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43761854
1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43755058
N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43770089
N-hex-5-ynyl-3,4-dihydro-2H-thiochromen-4-amine
CID 103903582
N-pent-4-ynyl-2,3-dihydro-1H-inden-1-amine
CID 115724846
1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
CID 43538900
N-[(2-fluorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43763671
N-[(3-chlorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 62537076
1,1-dioxo-N-(2-thiophen-3-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 61474858
N-octyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 115567312
N-(2-methoxypropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 102696007

Frequently Asked Questions

What is the IUPAC name of N-hex-5-ynyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-hex-5-ynyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (CID 104925177) is N-hex-5-ynyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-hex-5-ynyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-hex-5-ynyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is C#CCCCCNC1CCS(=O)(=O)c2ccccc21.
What is the InChIKey of N-hex-5-ynyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is RLDCYZWPMZTIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-2-3-4-7-11-16-14-10-12-19(17,18)15-9-6-5-8-13(14)15/h1,5-6,8-9,14,16H,3-4,7,10-12H2.
What are the key properties of N-hex-5-ynyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
N-hex-5-ynyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 277.39 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-5-ynyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 104925177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).