2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide

C19H34IN5S — CID 111343710

IUPAC2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCN(c2cccc(C)c2)CC1)NCCSC.I
InChIInChI=1S/C19H33N5S.HI/c1-17-6-4-7-18(16-17)24-13-11-23(12-14-24)10-5-8-21-19(20-2)22-9-15-25-3;/h4,6-7,16H,5,8-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyDFNHUTPQAJFFKY-UHFFFAOYSA-N
MW491.49 g/mol
LogP2.65
Rot. Bonds8

About 2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide

2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111343710) has the molecular formula C19H34IN5S and a molecular weight of 491.49 g/mol. Its IUPAC name is 2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111343710
Molecular FormulaC19H34IN5S
Molecular Weight491.49 g/mol
Exact Mass491.16
IUPAC Name2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCN(c2cccc(C)c2)CC1)NCCSC.I
InChIInChI=1S/C19H33N5S.HI/c1-17-6-4-7-18(16-17)24-13-11-23(12-14-24)10-5-8-21-19(20-2)22-9-15-25-3;/h4,6-7,16H,5,8-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyDFNHUTPQAJFFKY-UHFFFAOYSA-N
XLogP2.65
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-tert-butyl-2-methyl-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine
CID 110965389
1-(4-ethoxybutyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111944316
1-(2-ethoxyethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111895104
2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968961
1-(cyclopropylmethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111868224
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine
CID 111390671
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344114
2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932932
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111406641
2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 75532336
2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645729
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111535249

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111343710) is 2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide is C/N=C(/NCCCN1CCN(c2cccc(C)c2)CC1)NCCSC.I.
What is the InChIKey of 2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is DFNHUTPQAJFFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5S.HI/c1-17-6-4-7-18(16-17)24-13-11-23(12-14-24)10-5-8-21-19(20-2)22-9-15-25-3;/h4,6-7,16H,5,8-15H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 491.49 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111343710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).