1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine

C16H20N4O2S — CID 75533030

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCc1nc(CC/N=C(\N)Nc2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C16H20N4O2S/c1-2-15-19-12(10-23-15)5-6-18-16(17)20-11-3-4-13-14(9-11)22-8-7-21-13/h3-4,9-10H,2,5-8H2,1H3,(H3,17,18,20)
InChIKeySTXCRBOPMBWESQ-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.45
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 75533030) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID75533030
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCc1nc(CC/N=C(\N)Nc2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C16H20N4O2S/c1-2-15-19-12(10-23-15)5-6-18-16(17)20-11-3-4-13-14(9-11)22-8-7-21-13/h3-4,9-10H,2,5-8H2,1H3,(H3,17,18,20)
InChIKeySTXCRBOPMBWESQ-UHFFFAOYSA-N
XLogP2.45
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.45
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 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine (CID 75533030) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine is CCc1nc(CC/N=C(\N)Nc2ccc3c(c2)OCCO3)cs1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is STXCRBOPMBWESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-2-15-19-12(10-23-15)5-6-18-16(17)20-11-3-4-13-14(9-11)22-8-7-21-13/h3-4,9-10H,2,5-8H2,1H3,(H3,17,18,20).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 332.43 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 75533030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).