2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide

C18H30IN5S — CID 111530008

IUPAC2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CCCC2)nc1)NC1CCC(SC)C1.I
InChIInChI=1S/C18H29N5S.HI/c1-19-18(22-15-6-7-16(11-15)24-2)21-13-14-5-8-17(20-12-14)23-9-3-4-10-23;/h5,8,12,15-16H,3-4,6-7,9-11,13H2,1-2H3,(H2,19,21,22);1H
InChIKeyGGLDZSQAOQFHTG-UHFFFAOYSA-N
MW475.44 g/mol
LogP3.25
Rot. Bonds5

About 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide

2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111530008) has the molecular formula C18H30IN5S and a molecular weight of 475.44 g/mol. Its IUPAC name is 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111530008
Molecular FormulaC18H30IN5S
Molecular Weight475.44 g/mol
Exact Mass475.13
IUPAC Name2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CCCC2)nc1)NC1CCC(SC)C1.I
InChIInChI=1S/C18H29N5S.HI/c1-19-18(22-15-6-7-16(11-15)24-2)21-13-14-5-8-17(20-12-14)23-9-3-4-10-23;/h5,8,12,15-16H,3-4,6-7,9-11,13H2,1-2H3,(H2,19,21,22);1H
InChIKeyGGLDZSQAOQFHTG-UHFFFAOYSA-N
XLogP3.25
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.44
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530336
2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530349
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111527945
1-cyclopentyl-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 110992552
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111909613
2-methyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529133
1-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529656
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111916158
1,2-dimethyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 110914853
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529034
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine
CID 110985364
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111528923

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111530008) is 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(N2CCCC2)nc1)NC1CCC(SC)C1.I.
What is the InChIKey of 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is GGLDZSQAOQFHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5S.HI/c1-19-18(22-15-6-7-16(11-15)24-2)21-13-14-5-8-17(20-12-14)23-9-3-4-10-23;/h5,8,12,15-16H,3-4,6-7,9-11,13H2,1-2H3,(H2,19,21,22);1H.
What are the key properties of 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 475.44 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111530008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).