1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide

C20H36IN5S — CID 111677013

IUPAC1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCN(C)CC1)NCC(C)Sc1ccccc1.I
InChIInChI=1S/C20H35N5S.HI/c1-5-21-20(22-15-17(2)25-13-11-24(4)12-14-25)23-16-18(3)26-19-9-7-6-8-10-19;/h6-10,17-18H,5,11-16H2,1-4H3,(H2,21,22,23);1H
InChIKeySZSNJPNGWSENDO-UHFFFAOYSA-N
MW505.51 g/mol
LogP2.98
Rot. Bonds8

About 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide

1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111677013) has the molecular formula C20H36IN5S and a molecular weight of 505.51 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111677013
Molecular FormulaC20H36IN5S
Molecular Weight505.51 g/mol
Exact Mass505.17
IUPAC Name1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCN(C)CC1)NCC(C)Sc1ccccc1.I
InChIInChI=1S/C20H35N5S.HI/c1-5-21-20(22-15-17(2)25-13-11-24(4)12-14-25)23-16-18(3)26-19-9-7-6-8-10-19;/h6-10,17-18H,5,11-16H2,1-4H3,(H2,21,22,23);1H
InChIKeySZSNJPNGWSENDO-UHFFFAOYSA-N
XLogP2.98
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.51
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677014
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677564
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111198488
N-ethyl-2-[[ethylamino-(2-phenylsulfanylpropylamino)methylidene]amino]acetamide
CID 111676862
1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111990536
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677315
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111372304
1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135005
1-butan-2-yl-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110944383
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 109493405
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295220
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine
CID 111323182

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide (CID 111677013) is 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCN(C)CC1)NCC(C)Sc1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is SZSNJPNGWSENDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5S.HI/c1-5-21-20(22-15-17(2)25-13-11-24(4)12-14-25)23-16-18(3)26-19-9-7-6-8-10-19;/h6-10,17-18H,5,11-16H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 505.51 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111677013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).