2-methyl-1-(2-phenylsulfanylpropyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

C24H33IN4OS — CID 111677347

IUPAC2-methyl-1-(2-phenylsulfanylpropyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(C(=O)N2CCCCC2)c1)NCC(C)Sc1ccccc1.I
InChIInChI=1S/C24H32N4OS.HI/c1-19(30-22-12-5-3-6-13-22)17-26-24(25-2)27-18-20-10-9-11-21(16-20)23(29)28-14-7-4-8-15-28;/h3,5-6,9-13,16,19H,4,7-8,14-15,17-18H2,1-2H3,(H2,25,26,27);1H
InChIKeyZGDQOUJQHFQLNS-UHFFFAOYSA-N
MW552.53 g/mol
LogP4.78
Rot. Bonds7

About 2-methyl-1-(2-phenylsulfanylpropyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-(2-phenylsulfanylpropyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111677347) has the molecular formula C24H33IN4OS and a molecular weight of 552.53 g/mol. Its IUPAC name is 2-methyl-1-(2-phenylsulfanylpropyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-phenylsulfanylpropyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111677347
Molecular FormulaC24H33IN4OS
Molecular Weight552.53 g/mol
Exact Mass552.14
IUPAC Name2-methyl-1-(2-phenylsulfanylpropyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(C(=O)N2CCCCC2)c1)NCC(C)Sc1ccccc1.I
InChIInChI=1S/C24H32N4OS.HI/c1-19(30-22-12-5-3-6-13-22)17-26-24(25-2)27-18-20-10-9-11-21(16-20)23(29)28-14-7-4-8-15-28;/h3,5-6,9-13,16,19H,4,7-8,14-15,17-18H2,1-2H3,(H2,25,26,27);1H
InChIKeyZGDQOUJQHFQLNS-UHFFFAOYSA-N
XLogP4.78
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.53
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-fluorophenoxy)propyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111684717
1-benzyl-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110953717
N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111677265
N-[3-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111676906
2-methyl-1-[[3-(piperidine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109465286
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111583008
4-propan-2-ylsulfanyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 47057188
N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 46466970
3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111937319
1-benzyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075884
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111496104
N-[3-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111342638

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenylsulfanylpropyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-phenylsulfanylpropyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (CID 111677347) is 2-methyl-1-(2-phenylsulfanylpropyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-phenylsulfanylpropyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-phenylsulfanylpropyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc(C(=O)N2CCCCC2)c1)NCC(C)Sc1ccccc1.I.
What is the InChIKey of 2-methyl-1-(2-phenylsulfanylpropyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is ZGDQOUJQHFQLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4OS.HI/c1-19(30-22-12-5-3-6-13-22)17-26-24(25-2)27-18-20-10-9-11-21(16-20)23(29)28-14-7-4-8-15-28;/h3,5-6,9-13,16,19H,4,7-8,14-15,17-18H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 2-methyl-1-(2-phenylsulfanylpropyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-(2-phenylsulfanylpropyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 552.53 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenylsulfanylpropyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111677347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).