1-(cyclobutylmethyl)-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide

C12H24IN3O2S — CID 111722110

IUPAC1-(cyclobutylmethyl)-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide
SMILESCS(=O)(=O)CC1(C/N=C(\N)NCC2CCC2)CC1.I
InChIInChI=1S/C12H23N3O2S.HI/c1-18(16,17)9-12(5-6-12)8-15-11(13)14-7-10-3-2-4-10;/h10H,2-9H2,1H3,(H3,13,14,15);1H
InChIKeyZWWVQAPZRVDIQV-UHFFFAOYSA-N
MW401.31 g/mol
LogP1.13
Rot. Bonds6

About 1-(cyclobutylmethyl)-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide

1-(cyclobutylmethyl)-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide (PubChem CID 111722110) has the molecular formula C12H24IN3O2S and a molecular weight of 401.31 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide
PubChem CID111722110
Molecular FormulaC12H24IN3O2S
Molecular Weight401.31 g/mol
Exact Mass401.06
IUPAC Name1-(cyclobutylmethyl)-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide
SMILESCS(=O)(=O)CC1(C/N=C(\N)NCC2CCC2)CC1.I
InChIInChI=1S/C12H23N3O2S.HI/c1-18(16,17)9-12(5-6-12)8-15-11(13)14-7-10-3-2-4-10;/h10H,2-9H2,1H3,(H3,13,14,15);1H
InChIKeyZWWVQAPZRVDIQV-UHFFFAOYSA-N
XLogP1.13
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine
CID 119151899
1-(cyclobutylmethyl)-2-[(1-methoxycyclobutyl)methyl]guanidine;hydroiodide
CID 110017961
1-(cyclobutylmethyl)-2-[(4-methyloxan-4-yl)methyl]guanidine;hydroiodide
CID 119152239
1-tert-butyl-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine
CID 122099394
1-(cyclobutylmethyl)-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 111751788
1-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111812072
1-(cyclobutylmethyl)-2-[[1-(difluoromethyl)cyclopropyl]methyl]guanidine
CID 120662388
ethyl 4-[[N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111722177
1-(cyclobutylmethyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111799829
1-(cyclobutylmethyl)-2-[(3-methyloxolan-3-yl)methyl]guanidine
CID 119147546
2-(cyclobutylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111090199
1,1-diethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111722138

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclobutylmethyl)-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide (CID 111722110) is 1-(cyclobutylmethyl)-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclobutylmethyl)-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclobutylmethyl)-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide is CS(=O)(=O)CC1(C/N=C(\N)NCC2CCC2)CC1.I.
What is the InChIKey of 1-(cyclobutylmethyl)-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide?
The InChIKey is ZWWVQAPZRVDIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S.HI/c1-18(16,17)9-12(5-6-12)8-15-11(13)14-7-10-3-2-4-10;/h10H,2-9H2,1H3,(H3,13,14,15);1H.
What are the key properties of 1-(cyclobutylmethyl)-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide?
1-(cyclobutylmethyl)-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide has a molecular weight of 401.31 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111722110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).