2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide

C16H33IN4S — CID 111371054

IUPAC2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
SMILESC=CCSCCN/C(=N\C)NCCCN1CCCCC1C.I
InChIInChI=1S/C16H32N4S.HI/c1-4-13-21-14-10-19-16(17-3)18-9-7-12-20-11-6-5-8-15(20)2;/h4,15H,1,5-14H2,2-3H3,(H2,17,18,19);1H
InChIKeyDTLXHCWOCMVRJC-UHFFFAOYSA-N
MW440.44 g/mol
LogP2.95
Rot. Bonds9

About 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide

2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111371054) has the molecular formula C16H33IN4S and a molecular weight of 440.44 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
PubChem CID111371054
Molecular FormulaC16H33IN4S
Molecular Weight440.44 g/mol
Exact Mass440.15
IUPAC Name2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
SMILESC=CCSCCN/C(=N\C)NCCCN1CCCCC1C.I
InChIInChI=1S/C16H32N4S.HI/c1-4-13-21-14-10-19-16(17-3)18-9-7-12-20-11-6-5-8-15(20)2;/h4,15H,1,5-14H2,2-3H3,(H2,17,18,19);1H
InChIKeyDTLXHCWOCMVRJC-UHFFFAOYSA-N
XLogP2.95
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 52.95
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370522
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(3-methylsulfanylpropyl)guanidine
CID 111786167
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111370100
1-(5-methoxypentyl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370196
2-methyl-1-(2-methylcyclopropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370782
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111032973
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111611210
1-(2-tert-butylsulfonylethyl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111573778
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371547
2-methyl-N-[2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]propanamide
CID 111371125
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370807
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371523

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide (CID 111371054) is 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide is C=CCSCCN/C(=N\C)NCCCN1CCCCC1C.I.
What is the InChIKey of 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is DTLXHCWOCMVRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4S.HI/c1-4-13-21-14-10-19-16(17-3)18-9-7-12-20-11-6-5-8-15(20)2;/h4,15H,1,5-14H2,2-3H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 440.44 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111371054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).