2-(2-tert-butylsulfinylethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

C17H37IN4OS — CID 111827184

IUPAC2-(2-tert-butylsulfinylethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/CCS(=O)C(C)(C)C)NCC)CC1.I
InChIInChI=1S/C17H36N4OS.HI/c1-6-11-21-12-8-15(9-13-21)20-16(18-7-2)19-10-14-23(22)17(3,4)5;/h15H,6-14H2,1-5H3,(H2,18,19,20);1H
InChIKeyHROVNFMSFUXZQU-UHFFFAOYSA-N
MW472.48 g/mol
LogP2.58
Rot. Bonds7

About 2-(2-tert-butylsulfinylethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

2-(2-tert-butylsulfinylethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111827184) has the molecular formula C17H37IN4OS and a molecular weight of 472.48 g/mol. Its IUPAC name is 2-(2-tert-butylsulfinylethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-tert-butylsulfinylethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111827184
Molecular FormulaC17H37IN4OS
Molecular Weight472.48 g/mol
Exact Mass472.17
IUPAC Name2-(2-tert-butylsulfinylethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/CCS(=O)C(C)(C)C)NCC)CC1.I
InChIInChI=1S/C17H36N4OS.HI/c1-6-11-21-12-8-15(9-13-21)20-16(18-7-2)19-10-14-23(22)17(3,4)5;/h15H,6-14H2,1-5H3,(H2,18,19,20);1H
InChIKeyHROVNFMSFUXZQU-UHFFFAOYSA-N
XLogP2.58
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(2-tert-butylsulfinylethyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111830390
3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111019734
tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]carbamate;hydroiodide
CID 111019948
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019470
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017664
tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]carbamate
CID 111019949
1-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017649
1-ethyl-2-(3-methylbutyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111018419
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017357
1-ethyl-2-(3-methoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018414
2-(2-butoxyethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019880
1-ethyl-2-(4-methylsulfanylbutyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111791550

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylsulfinylethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-(2-tert-butylsulfinylethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111827184) is 2-(2-tert-butylsulfinylethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2-tert-butylsulfinylethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-(2-tert-butylsulfinylethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/CCS(=O)C(C)(C)C)NCC)CC1.I.
What is the InChIKey of 2-(2-tert-butylsulfinylethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is HROVNFMSFUXZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4OS.HI/c1-6-11-21-12-8-15(9-13-21)20-16(18-7-2)19-10-14-23(22)17(3,4)5;/h15H,6-14H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 2-(2-tert-butylsulfinylethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
2-(2-tert-butylsulfinylethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 472.48 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylsulfinylethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111827184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).