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

C12H14N4O2S — CID 7176120

IUPAC2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]guanidine
SMILESCOc1ccc(-c2csc(N=C(N)N)n2)cc1OC
InChIInChI=1S/C12H14N4O2S/c1-17-9-4-3-7(5-10(9)18-2)8-6-19-12(15-8)16-11(13)14/h3-6H,1-2H3,(H4,13,14,15,16)
InChIKeyZLYHAVSLJFITEK-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.73
Rot. Bonds4

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

2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]guanidine (PubChem CID 7176120) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]guanidine
PubChem CID7176120
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]guanidine
SMILESCOc1ccc(-c2csc(N=C(N)N)n2)cc1OC
InChIInChI=1S/C12H14N4O2S/c1-17-9-4-3-7(5-10(9)18-2)8-6-19-12(15-8)16-11(13)14/h3-6H,1-2H3,(H4,13,14,15,16)
InChIKeyZLYHAVSLJFITEK-UHFFFAOYSA-N
XLogP1.73
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]guanidine (CID 7176120) is 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]guanidine is COc1ccc(-c2csc(N=C(N)N)n2)cc1OC.
What is the InChIKey of 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]guanidine?
The InChIKey is ZLYHAVSLJFITEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-17-9-4-3-7(5-10(9)18-2)8-6-19-12(15-8)16-11(13)14/h3-6H,1-2H3,(H4,13,14,15,16).
What are the key properties of 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]guanidine?
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]guanidine has a molecular weight of 278.34 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 7176120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).