2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C17H25IN4OS — CID 111586788

IUPAC2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(SC)cc1)NCc1cc(C(C)C)no1.I
InChIInChI=1S/C17H24N4OS.HI/c1-12(2)16-9-14(22-21-16)11-20-17(18-3)19-10-13-5-7-15(23-4)8-6-13;/h5-9,12H,10-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyMURYYPDEGZWCCJ-UHFFFAOYSA-N
MW460.39 g/mol
LogP4.00
Rot. Bonds6

About 2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111586788) has the molecular formula C17H25IN4OS and a molecular weight of 460.39 g/mol. Its IUPAC name is 2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111586788
Molecular FormulaC17H25IN4OS
Molecular Weight460.39 g/mol
Exact Mass460.08
IUPAC Name2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(SC)cc1)NCc1cc(C(C)C)no1.I
InChIInChI=1S/C17H24N4OS.HI/c1-12(2)16-9-14(22-21-16)11-20-17(18-3)19-10-13-5-7-15(23-4)8-6-13;/h5-9,12H,10-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyMURYYPDEGZWCCJ-UHFFFAOYSA-N
XLogP4.00
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-tert-butylphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585157
1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585390
N-methyl-4-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111585301
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111512953
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586490
N-benzyl-2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]acetamide
CID 111585919
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584707
N-benzyl-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111584399
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111584017
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584111
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587159
1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584498

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111586788) is 2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(SC)cc1)NCc1cc(C(C)C)no1.I.
What is the InChIKey of 2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is MURYYPDEGZWCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS.HI/c1-12(2)16-9-14(22-21-16)11-20-17(18-3)19-10-13-5-7-15(23-4)8-6-13;/h5-9,12H,10-11H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 460.39 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111586788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).