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

C18H37N5OS — CID 109440201

IUPAC1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC(C)N2CCN(C)CC2)C1
InChIInChI=1S/C18H37N5OS/c1-5-25(24)17-8-6-7-16(13-17)21-18(19-3)20-14-15(2)23-11-9-22(4)10-12-23/h15-17H,5-14H2,1-4H3,(H2,19,20,21)
InChIKeyMVPNPHHEKDGLEP-UHFFFAOYSA-N
MW371.60 g/mol
LogP0.87
Rot. Bonds6

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

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine (PubChem CID 109440201) has the molecular formula C18H37N5OS and a molecular weight of 371.60 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
PubChem CID109440201
Molecular FormulaC18H37N5OS
Molecular Weight371.60 g/mol
Exact Mass371.27
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC(C)N2CCN(C)CC2)C1
InChIInChI=1S/C18H37N5OS/c1-5-25(24)17-8-6-7-16(13-17)21-18(19-3)20-14-15(2)23-11-9-22(4)10-12-23/h15-17H,5-14H2,1-4H3,(H2,19,20,21)
InChIKeyMVPNPHHEKDGLEP-UHFFFAOYSA-N
XLogP0.87
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.60
LogP ≤ 50.87
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-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 109439594
1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440055
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 109441169
1-(2,2-difluoroethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438875
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438261
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 109438913
1-[2-(azepan-1-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438423
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109441183
1-(3-ethylsulfinylcyclohexyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 109436926
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenoxypropyl)guanidine
CID 109438161
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437671
1-(cyclooctylmethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437753

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine (CID 109440201) is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine is CCS(=O)C1CCCC(N/C(=N/C)NCC(C)N2CCN(C)CC2)C1.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine?
The InChIKey is MVPNPHHEKDGLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5OS/c1-5-25(24)17-8-6-7-16(13-17)21-18(19-3)20-14-15(2)23-11-9-22(4)10-12-23/h15-17H,5-14H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine?
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine has a molecular weight of 371.60 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 109440201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).