2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide

C19H30IN5OS — CID 111611743

IUPAC2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCc1noc(-c2cccc(CN/C(=N/C)NCC(C)(C)SC)c2)n1.I
InChIInChI=1S/C19H29N5OS.HI/c1-6-8-16-23-17(25-24-16)15-10-7-9-14(11-15)12-21-18(20-4)22-13-19(2,3)26-5;/h7,9-11H,6,8,12-13H2,1-5H3,(H2,20,21,22);1H
InChIKeyPSZIDPFRODIRPY-UHFFFAOYSA-N
MW503.45 g/mol
LogP4.11
Rot. Bonds8

About 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111611743) has the molecular formula C19H30IN5OS and a molecular weight of 503.45 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111611743
Molecular FormulaC19H30IN5OS
Molecular Weight503.45 g/mol
Exact Mass503.12
IUPAC Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCc1noc(-c2cccc(CN/C(=N/C)NCC(C)(C)SC)c2)n1.I
InChIInChI=1S/C19H29N5OS.HI/c1-6-8-16-23-17(25-24-16)15-10-7-9-14(11-15)12-21-18(20-4)22-13-19(2,3)26-5;/h7,9-11H,6,8,12-13H2,1-5H3,(H2,20,21,22);1H
InChIKeyPSZIDPFRODIRPY-UHFFFAOYSA-N
XLogP4.11
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.45
LogP ≤ 54.11
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(4-fluorophenyl)methyl]-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111233130
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111251330
2-methyl-1-(2-methylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
CID 111179144
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
CID 111587225
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 109410124
2-methyl-1-(2-phenoxyethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
CID 111005817
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
CID 111700957
3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111609765
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111609863
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111609864
4-(2-hydroxyphenyl)-N'-methyl-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]piperazine-1-carboximidamide
CID 111185010
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111609761

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide (CID 111611743) is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide is CCCc1noc(-c2cccc(CN/C(=N/C)NCC(C)(C)SC)c2)n1.I.
What is the InChIKey of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is PSZIDPFRODIRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5OS.HI/c1-6-8-16-23-17(25-24-16)15-10-7-9-14(11-15)12-21-18(20-4)22-13-19(2,3)26-5;/h7,9-11H,6,8,12-13H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 503.45 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111611743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).