1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide

C18H35IN6O2S — CID 111783808

IUPAC1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCn1nc(C)cc1C)NCCS(=O)(=O)NCC1CCC1.I
InChIInChI=1S/C18H34N6O2S.HI/c1-4-19-18(20-9-6-11-24-16(3)13-15(2)23-24)21-10-12-27(25,26)22-14-17-7-5-8-17;/h13,17,22H,4-12,14H2,1-3H3,(H2,19,20,21);1H
InChIKeyMSMPTTMGWQAKTA-UHFFFAOYSA-N
MW526.49 g/mol
LogP1.78
Rot. Bonds11

About 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide

1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide (PubChem CID 111783808) has the molecular formula C18H35IN6O2S and a molecular weight of 526.49 g/mol. Its IUPAC name is 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
PubChem CID111783808
Molecular FormulaC18H35IN6O2S
Molecular Weight526.49 g/mol
Exact Mass526.16
IUPAC Name1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCn1nc(C)cc1C)NCCS(=O)(=O)NCC1CCC1.I
InChIInChI=1S/C18H34N6O2S.HI/c1-4-19-18(20-9-6-11-24-16(3)13-15(2)23-24)21-10-12-27(25,26)22-14-17-7-5-8-17;/h13,17,22H,4-12,14H2,1-3H3,(H2,19,20,21);1H
InChIKeyMSMPTTMGWQAKTA-UHFFFAOYSA-N
XLogP1.78
TPSA100.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111783809
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 111279484
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 111779281
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111785386
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111278894
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine
CID 111779063
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111279802
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111277989
2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1,3-diethylguanidine
CID 111111986
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111278458
1-[3-(benzenesulfonyl)propyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111278473
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111280498

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide (CID 111783808) is 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CCCn1nc(C)cc1C)NCCS(=O)(=O)NCC1CCC1.I.
What is the InChIKey of 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide?
The InChIKey is MSMPTTMGWQAKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N6O2S.HI/c1-4-19-18(20-9-6-11-24-16(3)13-15(2)23-24)21-10-12-27(25,26)22-14-17-7-5-8-17;/h13,17,22H,4-12,14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide?
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide has a molecular weight of 526.49 g/mol, XLogP of 1.78, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111783808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).