1-(3,5-dimethylphenyl)-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine;hydroiodide

C14H22IN3S — CID 120605900

IUPAC1-(3,5-dimethylphenyl)-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
SMILESCSC1(C/N=C(\N)Nc2cc(C)cc(C)c2)CC1.I
InChIInChI=1S/C14H21N3S.HI/c1-10-6-11(2)8-12(7-10)17-13(15)16-9-14(18-3)4-5-14;/h6-8H,4-5,9H2,1-3H3,(H3,15,16,17);1H
InChIKeyQVFVURBBQNCWJF-UHFFFAOYSA-N
MW391.32 g/mol
LogP3.54
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine;hydroiodide

1-(3,5-dimethylphenyl)-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine;hydroiodide (PubChem CID 120605900) has the molecular formula C14H22IN3S and a molecular weight of 391.32 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
PubChem CID120605900
Molecular FormulaC14H22IN3S
Molecular Weight391.32 g/mol
Exact Mass391.06
IUPAC Name1-(3,5-dimethylphenyl)-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
SMILESCSC1(C/N=C(\N)Nc2cc(C)cc(C)c2)CC1.I
InChIInChI=1S/C14H21N3S.HI/c1-10-6-11(2)8-12(7-10)17-13(15)16-9-14(18-3)4-5-14;/h6-8H,4-5,9H2,1-3H3,(H3,15,16,17);1H
InChIKeyQVFVURBBQNCWJF-UHFFFAOYSA-N
XLogP3.54
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3,5-dimethylphenyl)-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine
CID 111601001
1-(3,5-dimethylphenyl)-2-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide
CID 111969315
1-(3,5-dimethylphenyl)-2-[(1-propan-2-ylcyclopropyl)methyl]guanidine
CID 111970363
1-(3,5-dimethylphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide
CID 120973782
2-[(1-cyanocyclobutyl)methyl]-1-(3,5-dimethylphenyl)guanidine
CID 122099503
1-(3,5-dimethylphenyl)-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 111751822
1-(3,5-dimethylphenyl)-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine
CID 111815970
1-(3,5-dimethylphenyl)-2-(6-methylsulfanylhexyl)guanidine;hydroiodide
CID 110032052
1-tert-butyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine;hydroiodide
CID 120605845
1-(3,5-dimethylphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111081015
2-[(1-methylsulfanylcyclobutyl)methyl]-1-pyridin-2-ylguanidine;hydroiodide
CID 120605860
2-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-propan-2-ylacetamide;hydroiodide
CID 119117585

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine;hydroiodide (CID 120605900) is 1-(3,5-dimethylphenyl)-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine;hydroiodide is CSC1(C/N=C(\N)Nc2cc(C)cc(C)c2)CC1.I.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
The InChIKey is QVFVURBBQNCWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S.HI/c1-10-6-11(2)8-12(7-10)17-13(15)16-9-14(18-3)4-5-14;/h6-8H,4-5,9H2,1-3H3,(H3,15,16,17);1H.
What are the key properties of 1-(3,5-dimethylphenyl)-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
1-(3,5-dimethylphenyl)-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine;hydroiodide has a molecular weight of 391.32 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 120605900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).