2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide

C14H22IN5OS — CID 111582473

IUPAC2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1nc(C)no1)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C14H21N5OS.HI/c1-10-18-12(20-19-10)8-16-13(15-4)17-9-14(2,3)11-6-5-7-21-11;/h5-7H,8-9H2,1-4H3,(H2,15,16,17);1H
InChIKeyWNYXBZRLTUBBHH-UHFFFAOYSA-N
MW435.34 g/mol
LogP2.70
Rot. Bonds5

About 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide

2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111582473) has the molecular formula C14H22IN5OS and a molecular weight of 435.34 g/mol. Its IUPAC name is 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID111582473
Molecular FormulaC14H22IN5OS
Molecular Weight435.34 g/mol
Exact Mass435.06
IUPAC Name2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1nc(C)no1)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C14H21N5OS.HI/c1-10-18-12(20-19-10)8-16-13(15-4)17-9-14(2,3)11-6-5-7-21-11;/h5-7H,8-9H2,1-4H3,(H2,15,16,17);1H
InChIKeyWNYXBZRLTUBBHH-UHFFFAOYSA-N
XLogP2.70
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 52.70
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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582670
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349774
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111581432
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111624724
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582393
1-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 111443995
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582574
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111323307
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258459
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-pentylguanidine;hydroiodide
CID 111582712
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582755
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111581863

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111582473) is 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is C/N=C(/NCc1nc(C)no1)NCC(C)(C)c1cccs1.I.
What is the InChIKey of 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is WNYXBZRLTUBBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5OS.HI/c1-10-18-12(20-19-10)8-16-13(15-4)17-9-14(2,3)11-6-5-7-21-11;/h5-7H,8-9H2,1-4H3,(H2,15,16,17);1H.
What are the key properties of 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 435.34 g/mol, XLogP of 2.70, 5 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-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111582473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).