2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide

C14H25IN4O2S2 — CID 111626303

IUPAC2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCSC)NCc1cccc(S(N)(=O)=O)c1.I
InChIInChI=1S/C14H24N4O2S2.HI/c1-16-14(17-8-3-4-9-21-2)18-11-12-6-5-7-13(10-12)22(15,19)20;/h5-7,10H,3-4,8-9,11H2,1-2H3,(H2,15,19,20)(H2,16,17,18);1H
InChIKeyNKNNDNGRMTYHBC-UHFFFAOYSA-N
MW472.42 g/mol
LogP1.76
Rot. Bonds8

About 2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide

2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111626303) has the molecular formula C14H25IN4O2S2 and a molecular weight of 472.42 g/mol. Its IUPAC name is 2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
PubChem CID111626303
Molecular FormulaC14H25IN4O2S2
Molecular Weight472.42 g/mol
Exact Mass472.05
IUPAC Name2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCSC)NCc1cccc(S(N)(=O)=O)c1.I
InChIInChI=1S/C14H24N4O2S2.HI/c1-16-14(17-8-3-4-9-21-2)18-11-12-6-5-7-13(10-12)22(15,19)20;/h5-7,10H,3-4,8-9,11H2,1-2H3,(H2,15,19,20)(H2,16,17,18);1H
InChIKeyNKNNDNGRMTYHBC-UHFFFAOYSA-N
XLogP1.76
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111626304
2-methyl-1-(3-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111199024
1-(2-methoxyethyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110939967
2-methyl-1-[(3-methylphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111627178
1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626015
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111395418
2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111629363
2-methyl-1-(2-methylsulfanylethyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111344324
N-[3-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111626250
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111249882
2-methyl-1-(4-methylsulfanylbutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111627964
2-methyl-1-(2-phenoxyethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111005033

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 111626303) is 2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCCCSC)NCc1cccc(S(N)(=O)=O)c1.I.
What is the InChIKey of 2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is NKNNDNGRMTYHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S2.HI/c1-16-14(17-8-3-4-9-21-2)18-11-12-6-5-7-13(10-12)22(15,19)20;/h5-7,10H,3-4,8-9,11H2,1-2H3,(H2,15,19,20)(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 1.76, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111626303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).