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

C10H10N4O2S — CID 536278

IUPAC2-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(-c2ccc(O)c(O)c2)cs1
InChIInChI=1S/C10H10N4O2S/c11-9(12)14-10-13-6(4-17-10)5-1-2-7(15)8(16)3-5/h1-4,15-16H,(H4,11,12,13,14)
InChIKeyPQHOEQGYFYWQLL-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.13
Rot. Bonds2

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

2-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]guanidine (PubChem CID 536278) has the molecular formula C10H10N4O2S and a molecular weight of 250.28 g/mol. Its IUPAC name is 2-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]guanidine
PubChem CID536278
Molecular FormulaC10H10N4O2S
Molecular Weight250.28 g/mol
Exact Mass250.05
IUPAC Name2-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(-c2ccc(O)c(O)c2)cs1
InChIInChI=1S/C10H10N4O2S/c11-9(12)14-10-13-6(4-17-10)5-1-2-7(15)8(16)3-5/h1-4,15-16H,(H4,11,12,13,14)
InChIKeyPQHOEQGYFYWQLL-UHFFFAOYSA-N
XLogP1.13
TPSA117.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-dihydroxyphenyl)-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]guanidine (CID 536278) is 2-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]guanidine is NC(N)=Nc1nc(-c2ccc(O)c(O)c2)cs1.
What is the InChIKey of 2-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]guanidine?
The InChIKey is PQHOEQGYFYWQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S/c11-9(12)14-10-13-6(4-17-10)5-1-2-7(15)8(16)3-5/h1-4,15-16H,(H4,11,12,13,14).
What are the key properties of 2-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]guanidine?
2-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]guanidine has a molecular weight of 250.28 g/mol, XLogP of 1.13, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 536278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).