2-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]guanidine

C12H12N4O2S — CID 3307790

IUPAC2-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(C2COc3ccccc3O2)cs1
InChIInChI=1S/C12H12N4O2S/c13-11(14)16-12-15-7(6-19-12)10-5-17-8-3-1-2-4-9(8)18-10/h1-4,6,10H,5H2,(H4,13,14,15,16)
InChIKeyDDEDHFJPXRGLCT-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.56
Rot. Bonds2

About 2-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]guanidine

2-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]guanidine (PubChem CID 3307790) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]guanidine
PubChem CID3307790
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name2-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(C2COc3ccccc3O2)cs1
InChIInChI=1S/C12H12N4O2S/c13-11(14)16-12-15-7(6-19-12)10-5-17-8-3-1-2-4-9(8)18-10/h1-4,6,10H,5H2,(H4,13,14,15,16)
InChIKeyDDEDHFJPXRGLCT-UHFFFAOYSA-N
XLogP1.56
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]guanidine (CID 3307790) is 2-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]guanidine is NC(N)=Nc1nc(C2COc3ccccc3O2)cs1.
What is the InChIKey of 2-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]guanidine?
The InChIKey is DDEDHFJPXRGLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c13-11(14)16-12-15-7(6-19-12)10-5-17-8-3-1-2-4-9(8)18-10/h1-4,6,10H,5H2,(H4,13,14,15,16).
What are the key properties of 2-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]guanidine?
2-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]guanidine has a molecular weight of 276.32 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 3307790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).