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

C12H21IN4O2S2 — CID 110991352

IUPAC1-cyclopentyl-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(S(N)(=O)=O)s1)NC1CCCC1.I
InChIInChI=1S/C12H20N4O2S2.HI/c1-14-12(16-9-4-2-3-5-9)15-8-10-6-7-11(19-10)20(13,17)18;/h6-7,9H,2-5,8H2,1H3,(H2,13,17,18)(H2,14,15,16);1H
InChIKeyXCCUMYSHOVKCON-UHFFFAOYSA-N
MW444.36 g/mol
LogP1.62
Rot. Bonds4

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

1-cyclopentyl-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 110991352) has the molecular formula C12H21IN4O2S2 and a molecular weight of 444.36 g/mol. Its IUPAC name is 1-cyclopentyl-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopentyl-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID110991352
Molecular FormulaC12H21IN4O2S2
Molecular Weight444.36 g/mol
Exact Mass444.02
IUPAC Name1-cyclopentyl-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(S(N)(=O)=O)s1)NC1CCCC1.I
InChIInChI=1S/C12H20N4O2S2.HI/c1-14-12(16-9-4-2-3-5-9)15-8-10-6-7-11(19-10)20(13,17)18;/h6-7,9H,2-5,8H2,1H3,(H2,13,17,18)(H2,14,15,16);1H
InChIKeyXCCUMYSHOVKCON-UHFFFAOYSA-N
XLogP1.62
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-methyl-1-propan-2-yl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111124758
1-cyclohexyl-3-[(5-sulfamoylthiophen-2-yl)methyl]urea
CID 47120984
2-methyl-1-(oxolan-3-ylmethyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 119150928
1-cyclobutyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 119154470
2-methyl-1-(4-methylcyclohexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111256900
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
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111593970
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111892395
N-cyclopentyl-3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111957672
N-cyclohexyl-2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111956745

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopentyl-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 110991352) is 1-cyclopentyl-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopentyl-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopentyl-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(S(N)(=O)=O)s1)NC1CCCC1.I.
What is the InChIKey of 1-cyclopentyl-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is XCCUMYSHOVKCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S2.HI/c1-14-12(16-9-4-2-3-5-9)15-8-10-6-7-11(19-10)20(13,17)18;/h6-7,9H,2-5,8H2,1H3,(H2,13,17,18)(H2,14,15,16);1H.
What are the key properties of 1-cyclopentyl-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-cyclopentyl-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 444.36 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110991352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).