3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide

C19H32IN5OS — CID 111299246

IUPAC3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCN(C(C)=O)CC1)N(C)Cc1ccc(SC)cc1.I
InChIInChI=1S/C19H31N5OS.HI/c1-16(25)24-13-11-23(12-14-24)10-9-21-19(20-2)22(3)15-17-5-7-18(26-4)8-6-17;/h5-8H,9-15H2,1-4H3,(H,20,21);1H
InChIKeyWDSMGLVOBSOFOB-UHFFFAOYSA-N
MW505.47 g/mol
LogP2.20
Rot. Bonds6

About 3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide

3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111299246) has the molecular formula C19H32IN5OS and a molecular weight of 505.47 g/mol. Its IUPAC name is 3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
PubChem CID111299246
Molecular FormulaC19H32IN5OS
Molecular Weight505.47 g/mol
Exact Mass505.14
IUPAC Name3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCN(C(C)=O)CC1)N(C)Cc1ccc(SC)cc1.I
InChIInChI=1S/C19H31N5OS.HI/c1-16(25)24-13-11-23(12-14-24)10-9-21-19(20-2)22(3)15-17-5-7-18(26-4)8-6-17;/h5-8H,9-15H2,1-4H3,(H,20,21);1H
InChIKeyWDSMGLVOBSOFOB-UHFFFAOYSA-N
XLogP2.20
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.47
LogP ≤ 52.20
H-Bond Donors ≤ 51
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

3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299247
1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111299402
3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethylguanidine
CID 111288315
3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111276108
3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111306661
3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423547
methyl 5-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]pentanoate
CID 111299071
3-[2-(azepan-1-yl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271802
3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299066
3-(3-methoxypropyl)-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299093
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111282928
1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299413

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide (CID 111299246) is 3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCCN1CCN(C(C)=O)CC1)N(C)Cc1ccc(SC)cc1.I.
What is the InChIKey of 3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is WDSMGLVOBSOFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5OS.HI/c1-16(25)24-13-11-23(12-14-24)10-9-21-19(20-2)22(3)15-17-5-7-18(26-4)8-6-17;/h5-8H,9-15H2,1-4H3,(H,20,21);1H.
What are the key properties of 3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 505.47 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111299246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).