2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

C15H27IN4S — CID 111417124

IUPAC2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCCCC1)NCc1sccc1C.I
InChIInChI=1S/C15H26N4S.HI/c1-13-6-11-20-14(13)12-18-15(16-2)17-7-10-19-8-4-3-5-9-19;/h6,11H,3-5,7-10,12H2,1-2H3,(H2,16,17,18);1H
InChIKeyPWABRGHKMAXVKG-UHFFFAOYSA-N
MW422.38 g/mol
LogP2.83
Rot. Bonds5

About 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111417124) has the molecular formula C15H27IN4S and a molecular weight of 422.38 g/mol. Its IUPAC name is 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111417124
Molecular FormulaC15H27IN4S
Molecular Weight422.38 g/mol
Exact Mass422.10
IUPAC Name2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCCCC1)NCc1sccc1C.I
InChIInChI=1S/C15H26N4S.HI/c1-13-6-11-20-14(13)12-18-15(16-2)17-7-10-19-8-4-3-5-9-19;/h6,11H,3-5,7-10,12H2,1-2H3,(H2,16,17,18);1H
InChIKeyPWABRGHKMAXVKG-UHFFFAOYSA-N
XLogP2.83
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 52.83
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-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111892421
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111893087
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 119149586
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415172
2-methyl-1-(2-methylsulfonylethyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893752
2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111892390
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111776933
2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111967974
2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416732
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111530917
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111893748
1-(3-cyclohexyloxypropyl)-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111398265

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 111417124) is 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is C/N=C(/NCCN1CCCCC1)NCc1sccc1C.I.
What is the InChIKey of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is PWABRGHKMAXVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4S.HI/c1-13-6-11-20-14(13)12-18-15(16-2)17-7-10-19-8-4-3-5-9-19;/h6,11H,3-5,7-10,12H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 422.38 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111417124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).