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

C9H14N4OS — CID 136519812

IUPAC2-[4-(oxan-4-yl)-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(C2CCOCC2)cs1
InChIInChI=1S/C9H14N4OS/c10-8(11)13-9-12-7(5-15-9)6-1-3-14-4-2-6/h5-6H,1-4H2,(H4,10,11,12,13)
InChIKeyJBYGMJPRHHIUKC-UHFFFAOYSA-N
MW226.30 g/mol
LogP0.94
Rot. Bonds2

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

2-[4-(oxan-4-yl)-1,3-thiazol-2-yl]guanidine (PubChem CID 136519812) has the molecular formula C9H14N4OS and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-[4-(oxan-4-yl)-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-(oxan-4-yl)-1,3-thiazol-2-yl]guanidine
PubChem CID136519812
Molecular FormulaC9H14N4OS
Molecular Weight226.30 g/mol
Exact Mass226.09
IUPAC Name2-[4-(oxan-4-yl)-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(C2CCOCC2)cs1
InChIInChI=1S/C9H14N4OS/c10-8(11)13-9-12-7(5-15-9)6-1-3-14-4-2-6/h5-6H,1-4H2,(H4,10,11,12,13)
InChIKeyJBYGMJPRHHIUKC-UHFFFAOYSA-N
XLogP0.94
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(oxan-4-yl)-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[4-(oxan-4-yl)-1,3-thiazol-2-yl]guanidine (CID 136519812) is 2-[4-(oxan-4-yl)-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[4-(oxan-4-yl)-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[4-(oxan-4-yl)-1,3-thiazol-2-yl]guanidine is NC(N)=Nc1nc(C2CCOCC2)cs1.
What is the InChIKey of 2-[4-(oxan-4-yl)-1,3-thiazol-2-yl]guanidine?
The InChIKey is JBYGMJPRHHIUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS/c10-8(11)13-9-12-7(5-15-9)6-1-3-14-4-2-6/h5-6H,1-4H2,(H4,10,11,12,13).
What are the key properties of 2-[4-(oxan-4-yl)-1,3-thiazol-2-yl]guanidine?
2-[4-(oxan-4-yl)-1,3-thiazol-2-yl]guanidine has a molecular weight of 226.30 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxan-4-yl)-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 136519812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).