2-[4-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-1,3-thiazol-2-yl]guanidine

C13H15N5OS — CID 164946653

IUPAC2-[4-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-1,3-thiazol-2-yl]guanidine
SMILESCc1[nH]c(-c2csc(N=C(N)N)n2)c2c1C(=O)CCC2
InChIInChI=1S/C13H15N5OS/c1-6-10-7(3-2-4-9(10)19)11(16-6)8-5-20-13(17-8)18-12(14)15/h5,16H,2-4H2,1H3,(H4,14,15,17,18)
InChIKeyKCVACUMTAXEALK-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.87
Rot. Bonds2

About 2-[4-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-1,3-thiazol-2-yl]guanidine

2-[4-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-1,3-thiazol-2-yl]guanidine (PubChem CID 164946653) has the molecular formula C13H15N5OS and a molecular weight of 289.36 g/mol. Its IUPAC name is 2-[4-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-1,3-thiazol-2-yl]guanidine
PubChem CID164946653
Molecular FormulaC13H15N5OS
Molecular Weight289.36 g/mol
Exact Mass289.10
IUPAC Name2-[4-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-1,3-thiazol-2-yl]guanidine
SMILESCc1[nH]c(-c2csc(N=C(N)N)n2)c2c1C(=O)CCC2
InChIInChI=1S/C13H15N5OS/c1-6-10-7(3-2-4-9(10)19)11(16-6)8-5-20-13(17-8)18-12(14)15/h5,16H,2-4H2,1H3,(H4,14,15,17,18)
InChIKeyKCVACUMTAXEALK-UHFFFAOYSA-N
XLogP1.87
TPSA110.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.87
H-Bond Donors ≤ 53
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-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[4-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-1,3-thiazol-2-yl]guanidine (CID 164946653) is 2-[4-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[4-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[4-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-1,3-thiazol-2-yl]guanidine is Cc1[nH]c(-c2csc(N=C(N)N)n2)c2c1C(=O)CCC2.
What is the InChIKey of 2-[4-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-1,3-thiazol-2-yl]guanidine?
The InChIKey is KCVACUMTAXEALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS/c1-6-10-7(3-2-4-9(10)19)11(16-6)8-5-20-13(17-8)18-12(14)15/h5,16H,2-4H2,1H3,(H4,14,15,17,18).
What are the key properties of 2-[4-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-1,3-thiazol-2-yl]guanidine?
2-[4-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-1,3-thiazol-2-yl]guanidine has a molecular weight of 289.36 g/mol, XLogP of 1.87, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 164946653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).