2-(3-methylsulfonylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

C14H24IN3O2S — CID 111067197

IUPAC2-(3-methylsulfonylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/CCCS(C)(=O)=O)c1.I
InChIInChI=1S/C14H23N3O2S.HI/c1-11(2)12-6-4-7-13(10-12)17-14(15)16-8-5-9-20(3,18)19;/h4,6-7,10-11H,5,8-9H2,1-3H3,(H3,15,16,17);1H
InChIKeyNKUOAUDTXFWLSM-UHFFFAOYSA-N
MW425.34 g/mol
LogP2.59
Rot. Bonds6

About 2-(3-methylsulfonylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

2-(3-methylsulfonylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (PubChem CID 111067197) has the molecular formula C14H24IN3O2S and a molecular weight of 425.34 g/mol. Its IUPAC name is 2-(3-methylsulfonylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-methylsulfonylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
PubChem CID111067197
Molecular FormulaC14H24IN3O2S
Molecular Weight425.34 g/mol
Exact Mass425.06
IUPAC Name2-(3-methylsulfonylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/CCCS(C)(=O)=O)c1.I
InChIInChI=1S/C14H23N3O2S.HI/c1-11(2)12-6-4-7-13(10-12)17-14(15)16-8-5-9-20(3,18)19;/h4,6-7,10-11H,5,8-9H2,1-3H3,(H3,15,16,17);1H
InChIKeyNKUOAUDTXFWLSM-UHFFFAOYSA-N
XLogP2.59
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.34
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-(benzenesulfonyl)propyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111085346
2-(2-ethylsulfonylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111100417
2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide
CID 110912521
methyl 3-[[amino-(3-propan-2-ylanilino)methylidene]amino]propanoate
CID 111063925
ethyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate
CID 111025644
3-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068232
2-(5-methoxypentyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111087608
2-[2-(4-methylsulfonylphenoxy)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111804987
2-[3-(4-hydroxyphenyl)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111816054
2-[3-(2-hydroxyethoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 110018620
1-(2,6-diethylphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111067173
2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111043793

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfonylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(3-methylsulfonylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (CID 111067197) is 2-(3-methylsulfonylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(3-methylsulfonylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(3-methylsulfonylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is CC(C)c1cccc(N/C(N)=N/CCCS(C)(=O)=O)c1.I.
What is the InChIKey of 2-(3-methylsulfonylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The InChIKey is NKUOAUDTXFWLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S.HI/c1-11(2)12-6-4-7-13(10-12)17-14(15)16-8-5-9-20(3,18)19;/h4,6-7,10-11H,5,8-9H2,1-3H3,(H3,15,16,17);1H.
What are the key properties of 2-(3-methylsulfonylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
2-(3-methylsulfonylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide has a molecular weight of 425.34 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111067197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).