1-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine

C20H34ClN5S — CID 111372269

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
SMILESCCN1CCN(CCCCN/C(=N/C)NCCSc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H34ClN5S/c1-3-25-13-15-26(16-14-25)12-5-4-10-23-20(22-2)24-11-17-27-19-8-6-18(21)7-9-19/h6-9H,3-5,10-17H2,1-2H3,(H2,22,23,24)
InChIKeyFSCPSWKDZCXVBF-UHFFFAOYSA-N
MW412.05 g/mol
LogP3.01
Rot. Bonds10

About 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine

1-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine (PubChem CID 111372269) has the molecular formula C20H34ClN5S and a molecular weight of 412.05 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
PubChem CID111372269
Molecular FormulaC20H34ClN5S
Molecular Weight412.05 g/mol
Exact Mass411.22
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
SMILESCCN1CCN(CCCCN/C(=N/C)NCCSc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H34ClN5S/c1-3-25-13-15-26(16-14-25)12-5-4-10-23-20(22-2)24-11-17-27-19-8-6-18(21)7-9-19/h6-9H,3-5,10-17H2,1-2H3,(H2,22,23,24)
InChIKeyFSCPSWKDZCXVBF-UHFFFAOYSA-N
XLogP3.01
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.05
LogP ≤ 53.01
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'}

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Related Compounds

1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111372109
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373042
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111372367
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111371817
1-[4-(4-ethylpiperazin-1-yl)butyl]-3-hexyl-2-methylguanidine
CID 111160677
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 110972667
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394467
methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111371923
1-(3-ethoxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 111223356
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394466
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111767282
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403714

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine (CID 111372269) is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine is CCN1CCN(CCCCN/C(=N/C)NCCSc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine?
The InChIKey is FSCPSWKDZCXVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34ClN5S/c1-3-25-13-15-26(16-14-25)12-5-4-10-23-20(22-2)24-11-17-27-19-8-6-18(21)7-9-19/h6-9H,3-5,10-17H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine?
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine has a molecular weight of 412.05 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine is sourced from PubChem (CID 111372269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).