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

C11H11N3O2S2 — CID 107648920

IUPACN-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1,3,4-thiadiazol-2-amine
SMILESO=S1(=O)CCC(Nc2nncs2)c2ccccc21
InChIInChI=1S/C11H11N3O2S2/c15-18(16)6-5-9(13-11-14-12-7-17-11)8-3-1-2-4-10(8)18/h1-4,7,9H,5-6H2,(H,13,14)
InChIKeyYPYQCMIUXYATHY-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.87
Rot. Bonds2

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

N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 107648920) has the molecular formula C11H11N3O2S2 and a molecular weight of 281.36 g/mol. Its IUPAC name is N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1,3,4-thiadiazol-2-amine
PubChem CID107648920
Molecular FormulaC11H11N3O2S2
Molecular Weight281.36 g/mol
Exact Mass281.03
IUPAC NameN-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1,3,4-thiadiazol-2-amine
SMILESO=S1(=O)CCC(Nc2nncs2)c2ccccc21
InChIInChI=1S/C11H11N3O2S2/c15-18(16)6-5-9(13-11-14-12-7-17-11)8-3-1-2-4-10(8)18/h1-4,7,9H,5-6H2,(H,13,14)
InChIKeyYPYQCMIUXYATHY-UHFFFAOYSA-N
XLogP1.87
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1,3,4-thiadiazol-2-amine (CID 107648920) is N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1,3,4-thiadiazol-2-amine is O=S1(=O)CCC(Nc2nncs2)c2ccccc21.
What is the InChIKey of N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is YPYQCMIUXYATHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S2/c15-18(16)6-5-9(13-11-14-12-7-17-11)8-3-1-2-4-10(8)18/h1-4,7,9H,5-6H2,(H,13,14).
What are the key properties of N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1,3,4-thiadiazol-2-amine?
N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 281.36 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 107648920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).