2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C15H28IN5OS — CID 111690033

IUPAC2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCC1(SC)CCOCC1.I
InChIInChI=1S/C15H27N5OS.HI/c1-16-14(17-7-3-9-20-10-4-8-19-20)18-13-15(22-2)5-11-21-12-6-15;/h4,8,10H,3,5-7,9,11-13H2,1-2H3,(H2,16,17,18);1H
InChIKeyYLQPPJIEEYRAKR-UHFFFAOYSA-N
MW453.39 g/mol
LogP1.97
Rot. Bonds7

About 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111690033) has the molecular formula C15H28IN5OS and a molecular weight of 453.39 g/mol. Its IUPAC name is 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111690033
Molecular FormulaC15H28IN5OS
Molecular Weight453.39 g/mol
Exact Mass453.11
IUPAC Name2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCC1(SC)CCOCC1.I
InChIInChI=1S/C15H27N5OS.HI/c1-16-14(17-7-3-9-20-10-4-8-19-20)18-13-15(22-2)5-11-21-12-6-15;/h4,8,10H,3,5-7,9,11-13H2,1-2H3,(H2,16,17,18);1H
InChIKeyYLQPPJIEEYRAKR-UHFFFAOYSA-N
XLogP1.97
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 51.97
H-Bond Donors ≤ 52
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

2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-pentylguanidine
CID 111510472
2-methyl-1-(4-methylpentyl)-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111690159
1-(3-butoxypropyl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111513175
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111518865
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111511906
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111520588
1-[3-(dipropylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905704
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530994
1-[3-(dimethylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905804
1-butyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide
CID 111827946
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
CID 111906507
2-methyl-1-prop-2-enyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110983191

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111690033) is 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is C/N=C(\NCCCn1cccn1)NCC1(SC)CCOCC1.I.
What is the InChIKey of 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is YLQPPJIEEYRAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5OS.HI/c1-16-14(17-7-3-9-20-10-4-8-19-20)18-13-15(22-2)5-11-21-12-6-15;/h4,8,10H,3,5-7,9,11-13H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 453.39 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111690033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).