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

C18H18N4OS — CID 19828050

IUPAC1-benzyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]guanidine
SMILES[H]/N=C(\N)N(Cc1ccccc1)c1nc(-c2cccc(OC)c2)cs1
InChIInChI=1S/C18H18N4OS/c1-23-15-9-5-8-14(10-15)16-12-24-18(21-16)22(17(19)20)11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H3,19,20)
InChIKeyQZODLRKXZOKEGB-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.72
Rot. Bonds5

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

1-benzyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]guanidine (PubChem CID 19828050) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 1-benzyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name1-benzyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]guanidine
PubChem CID19828050
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name1-benzyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]guanidine
SMILES[H]/N=C(\N)N(Cc1ccccc1)c1nc(-c2cccc(OC)c2)cs1
InChIInChI=1S/C18H18N4OS/c1-23-15-9-5-8-14(10-15)16-12-24-18(21-16)22(17(19)20)11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H3,19,20)
InChIKeyQZODLRKXZOKEGB-UHFFFAOYSA-N
XLogP3.72
TPSA75.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.72
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 1-benzyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 1-benzyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]guanidine (CID 19828050) is 1-benzyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 1-benzyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 1-benzyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]guanidine is [H]/N=C(\N)N(Cc1ccccc1)c1nc(-c2cccc(OC)c2)cs1.
What is the InChIKey of 1-benzyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]guanidine?
The InChIKey is QZODLRKXZOKEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-23-15-9-5-8-14(10-15)16-12-24-18(21-16)22(17(19)20)11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H3,19,20).
What are the key properties of 1-benzyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]guanidine?
1-benzyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]guanidine has a molecular weight of 338.44 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 19828050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).