2-[5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazol-2-yl]guanidine

C13H16N4OS — CID 18830434

IUPAC2-[5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazol-2-yl]guanidine
SMILESCCc1ccc(CC2SC(N=C(N)N)=NC2=O)cc1
InChIInChI=1S/C13H16N4OS/c1-2-8-3-5-9(6-4-8)7-10-11(18)16-13(19-10)17-12(14)15/h3-6,10H,2,7H2,1H3,(H4,14,15,16,17,18)
InChIKeyHBVRDIVSGAVAII-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.06
Rot. Bonds3

About 2-[5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazol-2-yl]guanidine

2-[5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazol-2-yl]guanidine (PubChem CID 18830434) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 2-[5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazol-2-yl]guanidine
PubChem CID18830434
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name2-[5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazol-2-yl]guanidine
SMILESCCc1ccc(CC2SC(N=C(N)N)=NC2=O)cc1
InChIInChI=1S/C13H16N4OS/c1-2-8-3-5-9(6-4-8)7-10-11(18)16-13(19-10)17-12(14)15/h3-6,10H,2,7H2,1H3,(H4,14,15,16,17,18)
InChIKeyHBVRDIVSGAVAII-UHFFFAOYSA-N
XLogP1.06
TPSA93.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.06
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-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazol-2-yl]guanidine (CID 18830434) is 2-[5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazol-2-yl]guanidine is CCc1ccc(CC2SC(N=C(N)N)=NC2=O)cc1.
What is the InChIKey of 2-[5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazol-2-yl]guanidine?
The InChIKey is HBVRDIVSGAVAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-2-8-3-5-9(6-4-8)7-10-11(18)16-13(19-10)17-12(14)15/h3-6,10H,2,7H2,1H3,(H4,14,15,16,17,18).
What are the key properties of 2-[5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazol-2-yl]guanidine?
2-[5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazol-2-yl]guanidine has a molecular weight of 276.37 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 18830434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).