2-methyl-1-(oxolan-3-ylmethyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide

C12H21IN4O3S2 — CID 119150928

IUPAC2-methyl-1-(oxolan-3-ylmethyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(N)(=O)=O)s1)NCC1CCOC1.I
InChIInChI=1S/C12H20N4O3S2.HI/c1-14-12(15-6-9-4-5-19-8-9)16-7-10-2-3-11(20-10)21(13,17)18;/h2-3,9H,4-8H2,1H3,(H2,13,17,18)(H2,14,15,16);1H
InChIKeyIBQMTVINCXAFNT-UHFFFAOYSA-N
MW460.36 g/mol
LogP0.71
Rot. Bonds5

About 2-methyl-1-(oxolan-3-ylmethyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide

2-methyl-1-(oxolan-3-ylmethyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 119150928) has the molecular formula C12H21IN4O3S2 and a molecular weight of 460.36 g/mol. Its IUPAC name is 2-methyl-1-(oxolan-3-ylmethyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(oxolan-3-ylmethyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID119150928
Molecular FormulaC12H21IN4O3S2
Molecular Weight460.36 g/mol
Exact Mass460.01
IUPAC Name2-methyl-1-(oxolan-3-ylmethyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(N)(=O)=O)s1)NCC1CCOC1.I
InChIInChI=1S/C12H20N4O3S2.HI/c1-14-12(15-6-9-4-5-19-8-9)16-7-10-2-3-11(20-10)21(13,17)18;/h2-3,9H,4-8H2,1H3,(H2,13,17,18)(H2,14,15,16);1H
InChIKeyIBQMTVINCXAFNT-UHFFFAOYSA-N
XLogP0.71
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 50.71
H-Bond Donors ≤ 53
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-cyclopentyl-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110991352
2-methyl-1-propan-2-yl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111124758
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111593970
1-(cyclopropylmethyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111867815
2-methyl-1-(3-methylbutyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 110978327
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111264556
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111901495
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111892395
2-methyl-1-(oxolan-3-ylmethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 119150974
2-methyl-1-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295244
oxolan-3-ylmethyl 2-(5-sulfamoylthiophen-2-yl)acetate
CID 61235023
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
CID 111197454

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(oxolan-3-ylmethyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(oxolan-3-ylmethyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 119150928) is 2-methyl-1-(oxolan-3-ylmethyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(oxolan-3-ylmethyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(oxolan-3-ylmethyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(S(N)(=O)=O)s1)NCC1CCOC1.I.
What is the InChIKey of 2-methyl-1-(oxolan-3-ylmethyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is IBQMTVINCXAFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S2.HI/c1-14-12(15-6-9-4-5-19-8-9)16-7-10-2-3-11(20-10)21(13,17)18;/h2-3,9H,4-8H2,1H3,(H2,13,17,18)(H2,14,15,16);1H.
What are the key properties of 2-methyl-1-(oxolan-3-ylmethyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?
2-methyl-1-(oxolan-3-ylmethyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 460.36 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(oxolan-3-ylmethyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119150928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).