2-[5-(2-ethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine

C11H13N5S — CID 14140351

IUPAC2-[5-(2-ethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine
SMILESCCc1ccccc1-c1nnc(N=C(N)N)s1
InChIInChI=1S/C11H13N5S/c1-2-7-5-3-4-6-8(7)9-15-16-11(17-9)14-10(12)13/h3-6H,2H2,1H3,(H4,12,13,14,16)
InChIKeyZETFFIZCNYHTFJ-UHFFFAOYSA-N
MW247.33 g/mol
LogP1.67
Rot. Bonds3

About 2-[5-(2-ethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine

2-[5-(2-ethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine (PubChem CID 14140351) has the molecular formula C11H13N5S and a molecular weight of 247.33 g/mol. Its IUPAC name is 2-[5-(2-ethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[5-(2-ethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine
PubChem CID14140351
Molecular FormulaC11H13N5S
Molecular Weight247.33 g/mol
Exact Mass247.09
IUPAC Name2-[5-(2-ethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine
SMILESCCc1ccccc1-c1nnc(N=C(N)N)s1
InChIInChI=1S/C11H13N5S/c1-2-7-5-3-4-6-8(7)9-15-16-11(17-9)14-10(12)13/h3-6H,2H2,1H3,(H4,12,13,14,16)
InChIKeyZETFFIZCNYHTFJ-UHFFFAOYSA-N
XLogP1.67
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 51.67
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 2-[5-(2-ethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine?
The IUPAC name of 2-[5-(2-ethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine (CID 14140351) is 2-[5-(2-ethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine.
What is the SMILES notation for 2-[5-(2-ethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine?
The canonical SMILES for 2-[5-(2-ethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine is CCc1ccccc1-c1nnc(N=C(N)N)s1.
What is the InChIKey of 2-[5-(2-ethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine?
The InChIKey is ZETFFIZCNYHTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5S/c1-2-7-5-3-4-6-8(7)9-15-16-11(17-9)14-10(12)13/h3-6H,2H2,1H3,(H4,12,13,14,16).
What are the key properties of 2-[5-(2-ethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine?
2-[5-(2-ethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine has a molecular weight of 247.33 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-ethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine is sourced from PubChem (CID 14140351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).