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

C12H13ClN4O2S — CID 12005580

IUPAC2-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]guanidine;hydrochloride
SMILESCl.NC(N)=Nc1nc(C2COc3ccccc3O2)cs1
InChIInChI=1S/C12H12N4O2S.ClH/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);1H
InChIKeyWSMLKSYKSHCZIY-UHFFFAOYSA-N
MW312.78 g/mol
LogP1.98
Rot. Bonds2

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

2-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]guanidine;hydrochloride (PubChem CID 12005580) has the molecular formula C12H13ClN4O2S and a molecular weight of 312.78 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]guanidine;hydrochloride
PubChem CID12005580
Molecular FormulaC12H13ClN4O2S
Molecular Weight312.78 g/mol
Exact Mass312.04
IUPAC Name2-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]guanidine;hydrochloride
SMILESCl.NC(N)=Nc1nc(C2COc3ccccc3O2)cs1
InChIInChI=1S/C12H12N4O2S.ClH/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);1H
InChIKeyWSMLKSYKSHCZIY-UHFFFAOYSA-N
XLogP1.98
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 51.98
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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Related Compounds

2,4-bis(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole;hydrochloride
CID 2836304
N-[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3-thiazol-2-yl]formamide
CID 793118
4-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(4-ethoxyphenyl)-1,3-thiazole;hydrochloride
CID 2836276
4-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2-phenoxyethyl)-1,3-thiazol-2-amine
CID 128963219
N-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 45131251
4-(chloromethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole
CID 65351203
2-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole
CID 114771029
4-(2,3-dihydro-1,4-benzodioxin-3-yl)benzene-1,2-diol
CID 10149192
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-iodo-1,3,4-thiadiazole
CID 63383797
2-[4-(6-amino-2-pyridinyl)-1,3-thiazol-2-yl]guanidine;dihydrochloride
CID 18953872
2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]acetonitrile
CID 65352137
(3S)-N'-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboximidamide
CID 7210185

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;hydrochloride?
The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]guanidine;hydrochloride (CID 12005580) is 2-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]guanidine;hydrochloride.
What is the SMILES notation for 2-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]guanidine;hydrochloride?
The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]guanidine;hydrochloride is Cl.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;hydrochloride?
The InChIKey is WSMLKSYKSHCZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S.ClH/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);1H.
What are the key properties of 2-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]guanidine;hydrochloride?
2-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]guanidine;hydrochloride has a molecular weight of 312.78 g/mol, XLogP of 1.98, 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;hydrochloride is sourced from PubChem (CID 12005580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).