1-[(3-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

C13H20N6S — CID 75514148

IUPAC1-[(3-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCc1ccsc1CN/C(=N/C)NCc1ncnn1C
InChIInChI=1S/C13H20N6S/c1-4-10-5-6-20-11(10)7-15-13(14-2)16-8-12-17-9-18-19(12)3/h5-6,9H,4,7-8H2,1-3H3,(H2,14,15,16)
InChIKeyQWXNFLVKIOBUEV-UHFFFAOYSA-N
MW292.41 g/mol
LogP1.30
Rot. Bonds5

About 1-[(3-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

1-[(3-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 75514148) has the molecular formula C13H20N6S and a molecular weight of 292.41 g/mol. Its IUPAC name is 1-[(3-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(3-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID75514148
Molecular FormulaC13H20N6S
Molecular Weight292.41 g/mol
Exact Mass292.15
IUPAC Name1-[(3-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCc1ccsc1CN/C(=N/C)NCc1ncnn1C
InChIInChI=1S/C13H20N6S/c1-4-10-5-6-20-11(10)7-15-13(14-2)16-8-12-17-9-18-19(12)3/h5-6,9H,4,7-8H2,1-3H3,(H2,14,15,16)
InChIKeyQWXNFLVKIOBUEV-UHFFFAOYSA-N
XLogP1.30
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 51.30
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 1-[(3-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[(3-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 75514148) is 1-[(3-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[(3-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[(3-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is CCc1ccsc1CN/C(=N/C)NCc1ncnn1C.
What is the InChIKey of 1-[(3-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is QWXNFLVKIOBUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6S/c1-4-10-5-6-20-11(10)7-15-13(14-2)16-8-12-17-9-18-19(12)3/h5-6,9H,4,7-8H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-[(3-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-[(3-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 292.41 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 75514148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).