1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine

C18H39N5S — CID 111609238

IUPAC1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)SC)NCC(C(C)C)N1CCN(C)CC1
InChIInChI=1S/C18H39N5S/c1-8-19-17(21-14-18(4,5)24-7)20-13-16(15(2)3)23-11-9-22(6)10-12-23/h15-16H,8-14H2,1-7H3,(H2,19,20,21)
InChIKeyARVBSASQORJBLB-UHFFFAOYSA-N
MW357.61 g/mol
LogP1.96
Rot. Bonds8

About 1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine

1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine (PubChem CID 111609238) has the molecular formula C18H39N5S and a molecular weight of 357.61 g/mol. Its IUPAC name is 1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine
PubChem CID111609238
Molecular FormulaC18H39N5S
Molecular Weight357.61 g/mol
Exact Mass357.29
IUPAC Name1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)SC)NCC(C(C)C)N1CCN(C)CC1
InChIInChI=1S/C18H39N5S/c1-8-19-17(21-14-18(4,5)24-7)20-13-16(15(2)3)23-11-9-22(6)10-12-23/h15-16H,8-14H2,1-7H3,(H2,19,20,21)
InChIKeyARVBSASQORJBLB-UHFFFAOYSA-N
XLogP1.96
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.61
LogP ≤ 51.96
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'}

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Related Compounds

1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111653740
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111174641
N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377687
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320017
1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847756
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111182465
1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899438
1-(cyclopropylmethyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111870644
1-(cyclopropylmethyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111870645
3-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111931725
1-ethyl-2-(2-methylpropyl)-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111181002
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610225

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine (CID 111609238) is 1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine is CCN/C(=N\CC(C)(C)SC)NCC(C(C)C)N1CCN(C)CC1.
What is the InChIKey of 1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine?
The InChIKey is ARVBSASQORJBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N5S/c1-8-19-17(21-14-18(4,5)24-7)20-13-16(15(2)3)23-11-9-22(6)10-12-23/h15-16H,8-14H2,1-7H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine?
1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine has a molecular weight of 357.61 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine is sourced from PubChem (CID 111609238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).