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

C11H21N5OS — CID 111626320

IUPAC2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCc1nc(C)no1
InChIInChI=1S/C11H21N5OS/c1-9-15-10(17-16-9)8-14-11(12-2)13-6-4-5-7-18-3/h4-8H2,1-3H3,(H2,12,13,14)
InChIKeyXDYLCPGWMHBXQL-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.19
Rot. Bonds7

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

2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111626320) has the molecular formula C11H21N5OS and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111626320
Molecular FormulaC11H21N5OS
Molecular Weight271.39 g/mol
Exact Mass271.15
IUPAC Name2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCc1nc(C)no1
InChIInChI=1S/C11H21N5OS/c1-9-15-10(17-16-9)8-14-11(12-2)13-6-4-5-7-18-3/h4-8H2,1-3H3,(H2,12,13,14)
InChIKeyXDYLCPGWMHBXQL-UHFFFAOYSA-N
XLogP1.19
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111692130
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942914
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111278778
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111371971
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111399127
2-methyl-1-(5-methylhexyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111579813
1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111648613
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415810
tert-butyl N-[2-[[N'-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884386
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111390067
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126018
1-(2-ethylbutyl)-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111891024

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine (CID 111626320) is 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine is C/N=C(\NCCCCSC)NCc1nc(C)no1.
What is the InChIKey of 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is XDYLCPGWMHBXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5OS/c1-9-15-10(17-16-9)8-14-11(12-2)13-6-4-5-7-18-3/h4-8H2,1-3H3,(H2,12,13,14).
What are the key properties of 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine?
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 271.39 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111626320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).