N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-8-amine

C13H17N3O2S — CID 10923927

IUPACN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-8-amine
SMILESO=S1(=O)CCCc2cccc(NCC3=NCCN3)c21
InChIInChI=1S/C13H17N3O2S/c17-19(18)8-2-4-10-3-1-5-11(13(10)19)16-9-12-14-6-7-15-12/h1,3,5,16H,2,4,6-9H2,(H,14,15)
InChIKeyWAXAHQBOIDNYSY-UHFFFAOYSA-N
MW279.37 g/mol
LogP0.82
Rot. Bonds3

About N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-8-amine

N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-8-amine (PubChem CID 10923927) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-8-amine.

Molecular Properties

Compound NameN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-8-amine
PubChem CID10923927
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC NameN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-8-amine
SMILESO=S1(=O)CCCc2cccc(NCC3=NCCN3)c21
InChIInChI=1S/C13H17N3O2S/c17-19(18)8-2-4-10-3-1-5-11(13(10)19)16-9-12-14-6-7-15-12/h1,3,5,16H,2,4,6-9H2,(H,14,15)
InChIKeyWAXAHQBOIDNYSY-UHFFFAOYSA-N
XLogP0.82
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-8-amine?
The IUPAC name of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-8-amine (CID 10923927) is N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-8-amine.
What is the SMILES notation for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-8-amine?
The canonical SMILES for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-8-amine is O=S1(=O)CCCc2cccc(NCC3=NCCN3)c21.
What is the InChIKey of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-8-amine?
The InChIKey is WAXAHQBOIDNYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c17-19(18)8-2-4-10-3-1-5-11(13(10)19)16-9-12-14-6-7-15-12/h1,3,5,16H,2,4,6-9H2,(H,14,15).
What are the key properties of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-8-amine?
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-8-amine has a molecular weight of 279.37 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-8-amine is sourced from PubChem (CID 10923927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).