1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide

C15H33IN4S — CID 111345300

IUPAC1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN(C(C)C)C1)NCCSC.I
InChIInChI=1S/C15H32N4S.HI/c1-5-16-15(17-8-10-20-4)18-11-14-7-6-9-19(12-14)13(2)3;/h13-14H,5-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyPUFIIIVTLNQHAO-UHFFFAOYSA-N
MW428.43 g/mol
LogP2.64
Rot. Bonds7

About 1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide

1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111345300) has the molecular formula C15H33IN4S and a molecular weight of 428.43 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111345300
Molecular FormulaC15H33IN4S
Molecular Weight428.43 g/mol
Exact Mass428.15
IUPAC Name1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN(C(C)C)C1)NCCSC.I
InChIInChI=1S/C15H32N4S.HI/c1-5-16-15(17-8-10-20-4)18-11-14-7-6-9-19(12-14)13(2)3;/h13-14H,5-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyPUFIIIVTLNQHAO-UHFFFAOYSA-N
XLogP2.64
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 52.64
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(3-methylbutyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 110977655
1-butan-2-yl-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 110943909
1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111849352
N-[2-[[N-ethyl-N'-[(1-propan-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927522
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111397779
2-(cyclopropylmethyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344940
1-ethyl-3-(3-phenoxypropyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111418316
tert-butyl 3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111344211
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111399642
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111380407
1-ethyl-3-(1-phenylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 110948427
1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343670

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (CID 111345300) is 1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCCN(C(C)C)C1)NCCSC.I.
What is the InChIKey of 1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is PUFIIIVTLNQHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4S.HI/c1-5-16-15(17-8-10-20-4)18-11-14-7-6-9-19(12-14)13(2)3;/h13-14H,5-12H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 428.43 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111345300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).