1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine

C13H19N5OS — CID 111602439

IUPAC1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1noc(C)n1)NCc1sccc1C
InChIInChI=1S/C13H19N5OS/c1-4-14-13(15-7-11-9(2)5-6-20-11)16-8-12-17-10(3)19-18-12/h5-6H,4,7-8H2,1-3H3,(H2,14,15,16)
InChIKeyPBYHPGCNRPZQFF-UHFFFAOYSA-N
MW293.40 g/mol
LogP2.00
Rot. Bonds5

About 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine

1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111602439) has the molecular formula C13H19N5OS and a molecular weight of 293.40 g/mol. Its IUPAC name is 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
PubChem CID111602439
Molecular FormulaC13H19N5OS
Molecular Weight293.40 g/mol
Exact Mass293.13
IUPAC Name1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1noc(C)n1)NCc1sccc1C
InChIInChI=1S/C13H19N5OS/c1-4-14-13(15-7-11-9(2)5-6-20-11)16-8-12-17-10(3)19-18-12/h5-6H,4,7-8H2,1-3H3,(H2,14,15,16)
InChIKeyPBYHPGCNRPZQFF-UHFFFAOYSA-N
XLogP2.00
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 52.00
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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Related Compounds

1,3-diethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111465113
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 86778954
1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111601839
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111987601
1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111602244
1-amino-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 106412582
N-ethyl-2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 111892758
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111893015
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111892547
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111525235
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111893179
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111249335

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine (CID 111602439) is 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine is CCN/C(=N\Cc1noc(C)n1)NCc1sccc1C.
What is the InChIKey of 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is PBYHPGCNRPZQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5OS/c1-4-14-13(15-7-11-9(2)5-6-20-11)16-8-12-17-10(3)19-18-12/h5-6H,4,7-8H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine?
1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 293.40 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111602439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).