2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

C19H34IN5S — CID 111373042

IUPAC2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCCN1CCN(C)CC1)NCCSc1ccccc1.I
InChIInChI=1S/C19H33N5S.HI/c1-20-19(22-11-17-25-18-8-4-3-5-9-18)21-10-6-7-12-24-15-13-23(2)14-16-24;/h3-5,8-9H,6-7,10-17H2,1-2H3,(H2,20,21,22);1H
InChIKeyMHRWSENWHOMFAU-UHFFFAOYSA-N
MW491.49 g/mol
LogP2.59
Rot. Bonds9

About 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111373042) has the molecular formula C19H34IN5S and a molecular weight of 491.49 g/mol. Its IUPAC name is 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
PubChem CID111373042
Molecular FormulaC19H34IN5S
Molecular Weight491.49 g/mol
Exact Mass491.16
IUPAC Name2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCCN1CCN(C)CC1)NCCSc1ccccc1.I
InChIInChI=1S/C19H33N5S.HI/c1-20-19(22-11-17-25-18-8-4-3-5-9-18)21-10-6-7-12-24-15-13-23(2)14-16-24;/h3-5,8-9H,6-7,10-17H2,1-2H3,(H2,20,21,22);1H
InChIKeyMHRWSENWHOMFAU-UHFFFAOYSA-N
XLogP2.59
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 52.59
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

2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342762
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
CID 111372269
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(1-phenylethyl)guanidine
CID 110948342
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111373377
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111831518
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111882832
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111372109
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111390136
2-methyl-1-(2-phenylsulfanylethyl)-3-propylguanidine;hydroiodide
CID 111226575
1-ethyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 71931073
1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111173966
1-(3-indol-1-ylpropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111341528

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (CID 111373042) is 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is C/N=C(/NCCCCN1CCN(C)CC1)NCCSc1ccccc1.I.
What is the InChIKey of 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is MHRWSENWHOMFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5S.HI/c1-20-19(22-11-17-25-18-8-4-3-5-9-18)21-10-6-7-12-24-15-13-23(2)14-16-24;/h3-5,8-9H,6-7,10-17H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 491.49 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111373042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).