1-(2-tert-butylsulfinylethyl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine

C17H36N4OS — CID 111831784

IUPAC1-(2-tert-butylsulfinylethyl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCC(C)CC1)NCCS(=O)C(C)(C)C
InChIInChI=1S/C17H36N4OS/c1-15-7-12-21(13-8-15)11-6-9-19-16(18-5)20-10-14-23(22)17(2,3)4/h15H,6-14H2,1-5H3,(H2,18,19,20)
InChIKeyDBNHDAJZWBXBES-UHFFFAOYSA-N
MW344.57 g/mol
LogP1.82
Rot. Bonds7

About 1-(2-tert-butylsulfinylethyl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine

1-(2-tert-butylsulfinylethyl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111831784) has the molecular formula C17H36N4OS and a molecular weight of 344.57 g/mol. Its IUPAC name is 1-(2-tert-butylsulfinylethyl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(2-tert-butylsulfinylethyl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111831784
Molecular FormulaC17H36N4OS
Molecular Weight344.57 g/mol
Exact Mass344.26
IUPAC Name1-(2-tert-butylsulfinylethyl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCC(C)CC1)NCCS(=O)C(C)(C)C
InChIInChI=1S/C17H36N4OS/c1-15-7-12-21(13-8-15)11-6-9-19-16(18-5)20-10-14-23(22)17(2,3)4/h15H,6-14H2,1-5H3,(H2,18,19,20)
InChIKeyDBNHDAJZWBXBES-UHFFFAOYSA-N
XLogP1.82
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.57
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111610448
2-methyl-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]propanamide
CID 111387677
1-tert-butyl-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 110964961
1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111832416
1-(cyclopropylmethyl)-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111868254
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982652
1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387727
1-(2-tert-butylsulfinylethyl)-2-methyl-3-pentylguanidine;hydroiodide
CID 111827458
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111387024
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111262721
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387829
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626721

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfinylethyl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-(2-tert-butylsulfinylethyl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine (CID 111831784) is 1-(2-tert-butylsulfinylethyl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-(2-tert-butylsulfinylethyl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-(2-tert-butylsulfinylethyl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine is C/N=C(/NCCCN1CCC(C)CC1)NCCS(=O)C(C)(C)C.
What is the InChIKey of 1-(2-tert-butylsulfinylethyl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is DBNHDAJZWBXBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4OS/c1-15-7-12-21(13-8-15)11-6-9-19-16(18-5)20-10-14-23(22)17(2,3)4/h15H,6-14H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-(2-tert-butylsulfinylethyl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
1-(2-tert-butylsulfinylethyl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 344.57 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfinylethyl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111831784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).