1-(cyclopropylmethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide

C15H24IN3S — CID 111677339

IUPAC1-(cyclopropylmethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC1CC1)NCC(C)Sc1ccccc1.I
InChIInChI=1S/C15H23N3S.HI/c1-12(19-14-6-4-3-5-7-14)10-17-15(16-2)18-11-13-8-9-13;/h3-7,12-13H,8-11H2,1-2H3,(H2,16,17,18);1H
InChIKeyXLILBFBWIXJHOF-UHFFFAOYSA-N
MW405.35 g/mol
LogP3.36
Rot. Bonds6

About 1-(cyclopropylmethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide

1-(cyclopropylmethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111677339) has the molecular formula C15H24IN3S and a molecular weight of 405.35 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111677339
Molecular FormulaC15H24IN3S
Molecular Weight405.35 g/mol
Exact Mass405.07
IUPAC Name1-(cyclopropylmethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC1CC1)NCC(C)Sc1ccccc1.I
InChIInChI=1S/C15H23N3S.HI/c1-12(19-14-6-4-3-5-7-14)10-17-15(16-2)18-11-13-8-9-13;/h3-7,12-13H,8-11H2,1-2H3,(H2,16,17,18);1H
InChIKeyXLILBFBWIXJHOF-UHFFFAOYSA-N
XLogP3.36
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 53.36
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-(2-cyclopropylethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111986414
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677119
2-methyl-1-(2-phenylsulfanylpropyl)-3-propylguanidine
CID 111496120
1-butyl-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111496077
2-methyl-1-(2-phenylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111496127
N-[2-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 111677056
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677564
2-methyl-1-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111465730
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111676655
2-methyl-1-(2-phenylsulfanylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111496215
2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111496099
2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111496171

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide (CID 111677339) is 1-(cyclopropylmethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(cyclopropylmethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide is C/N=C(\NCC1CC1)NCC(C)Sc1ccccc1.I.
What is the InChIKey of 1-(cyclopropylmethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is XLILBFBWIXJHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S.HI/c1-12(19-14-6-4-3-5-7-14)10-17-15(16-2)18-11-13-8-9-13;/h3-7,12-13H,8-11H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-(cyclopropylmethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
1-(cyclopropylmethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 405.35 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111677339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).