2-(5-benzyl-4-oxo-1,3-thiazol-2-yl)guanidine

C11H12N4OS — CID 3157019

IUPAC2-(5-benzyl-4-oxo-1,3-thiazol-2-yl)guanidine
SMILESNC(N)=NC1=NC(=O)C(Cc2ccccc2)S1
InChIInChI=1S/C11H12N4OS/c12-10(13)15-11-14-9(16)8(17-11)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H4,12,13,14,15,16)
InChIKeyMVSGCLHOYSDVDM-UHFFFAOYSA-N
MW248.31 g/mol
LogP0.50
Rot. Bonds2

About 2-(5-benzyl-4-oxo-1,3-thiazol-2-yl)guanidine

2-(5-benzyl-4-oxo-1,3-thiazol-2-yl)guanidine (PubChem CID 3157019) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-(5-benzyl-4-oxo-1,3-thiazol-2-yl)guanidine.

Molecular Properties

Compound Name2-(5-benzyl-4-oxo-1,3-thiazol-2-yl)guanidine
PubChem CID3157019
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name2-(5-benzyl-4-oxo-1,3-thiazol-2-yl)guanidine
SMILESNC(N)=NC1=NC(=O)C(Cc2ccccc2)S1
InChIInChI=1S/C11H12N4OS/c12-10(13)15-11-14-9(16)8(17-11)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H4,12,13,14,15,16)
InChIKeyMVSGCLHOYSDVDM-UHFFFAOYSA-N
XLogP0.50
TPSA93.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(5-benzyl-4-oxo-1,3-thiazol-2-yl)guanidine?
The IUPAC name of 2-(5-benzyl-4-oxo-1,3-thiazol-2-yl)guanidine (CID 3157019) is 2-(5-benzyl-4-oxo-1,3-thiazol-2-yl)guanidine.
What is the SMILES notation for 2-(5-benzyl-4-oxo-1,3-thiazol-2-yl)guanidine?
The canonical SMILES for 2-(5-benzyl-4-oxo-1,3-thiazol-2-yl)guanidine is NC(N)=NC1=NC(=O)C(Cc2ccccc2)S1.
What is the InChIKey of 2-(5-benzyl-4-oxo-1,3-thiazol-2-yl)guanidine?
The InChIKey is MVSGCLHOYSDVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c12-10(13)15-11-14-9(16)8(17-11)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H4,12,13,14,15,16).
What are the key properties of 2-(5-benzyl-4-oxo-1,3-thiazol-2-yl)guanidine?
2-(5-benzyl-4-oxo-1,3-thiazol-2-yl)guanidine has a molecular weight of 248.31 g/mol, XLogP of 0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzyl-4-oxo-1,3-thiazol-2-yl)guanidine is sourced from PubChem (CID 3157019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).