3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine

C20H35N5S — CID 111298857

IUPAC3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine
SMILESCCN/C(=N\CC(C)N1CCN(C)CC1)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C20H35N5S/c1-6-21-20(22-15-17(2)25-13-11-23(3)12-14-25)24(4)16-18-7-9-19(26-5)10-8-18/h7-10,17H,6,11-16H2,1-5H3,(H,21,22)
InChIKeyITZBRHZZLXPORM-UHFFFAOYSA-N
MW377.60 g/mol
LogP2.44
Rot. Bonds7

About 3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine

3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine (PubChem CID 111298857) has the molecular formula C20H35N5S and a molecular weight of 377.60 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine
PubChem CID111298857
Molecular FormulaC20H35N5S
Molecular Weight377.60 g/mol
Exact Mass377.26
IUPAC Name3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine
SMILESCCN/C(=N\CC(C)N1CCN(C)CC1)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C20H35N5S/c1-6-21-20(22-15-17(2)25-13-11-23(3)12-14-25)24(4)16-18-7-9-19(26-5)10-8-18/h7-10,17H,6,11-16H2,1-5H3,(H,21,22)
InChIKeyITZBRHZZLXPORM-UHFFFAOYSA-N
XLogP2.44
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.60
LogP ≤ 52.44
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'}

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Related Compounds

3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111285018
1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299413
3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111306749
3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299368
3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299066
3-ethyl-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299471
1-[(4-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111293294
1-butyl-3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111160214
1-[(3-chlorophenyl)methyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-1-methylguanidine
CID 111305303
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111286179
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111294188
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299523

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine?
The IUPAC name of 3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine (CID 111298857) is 3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine?
The canonical SMILES for 3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine is CCN/C(=N\CC(C)N1CCN(C)CC1)N(C)Cc1ccc(SC)cc1.
What is the InChIKey of 3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine?
The InChIKey is ITZBRHZZLXPORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5S/c1-6-21-20(22-15-17(2)25-13-11-23(3)12-14-25)24(4)16-18-7-9-19(26-5)10-8-18/h7-10,17H,6,11-16H2,1-5H3,(H,21,22).
What are the key properties of 3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine?
3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine has a molecular weight of 377.60 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine is sourced from PubChem (CID 111298857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).