1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(thian-4-ylmethyl)guanidine;hydroiodide

C17H33IN4S — CID 119158534

IUPAC1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(thian-4-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCC1CCSCC1)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C17H32N4S.HI/c1-18-17(19-12-14-7-10-22-11-8-14)20-15-6-9-21(13-15)16-4-2-3-5-16;/h14-16H,2-13H2,1H3,(H2,18,19,20);1H
InChIKeyVMMKZSXQEFPTGN-UHFFFAOYSA-N
MW452.45 g/mol
LogP2.93
Rot. Bonds4

About 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(thian-4-ylmethyl)guanidine;hydroiodide

1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(thian-4-ylmethyl)guanidine;hydroiodide (PubChem CID 119158534) has the molecular formula C17H33IN4S and a molecular weight of 452.45 g/mol. Its IUPAC name is 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(thian-4-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(thian-4-ylmethyl)guanidine;hydroiodide
PubChem CID119158534
Molecular FormulaC17H33IN4S
Molecular Weight452.45 g/mol
Exact Mass452.15
IUPAC Name1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(thian-4-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCC1CCSCC1)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C17H32N4S.HI/c1-18-17(19-12-14-7-10-22-11-8-14)20-15-6-9-21(13-15)16-4-2-3-5-16;/h14-16H,2-13H2,1H3,(H2,18,19,20);1H
InChIKeyVMMKZSXQEFPTGN-UHFFFAOYSA-N
XLogP2.93
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 52.93
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'}

Analyze 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(thian-4-ylmethyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(cyclopentylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 119150585
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111919364
1-(cyclohex-3-en-1-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine
CID 119150662
1-(1-cyclopentylpyrrolidin-3-yl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111919434
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 111919884
N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111919867
1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109394139
1-(1-cyclopentylpyrrolidin-3-yl)-2,3-dimethylguanidine
CID 119125154
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111918596
1-(1-cyclopentylpyrrolidin-3-yl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 119157533
1-(1-cyclopentylpyrrolidin-3-yl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine
CID 111919697
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
CID 119154002

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(thian-4-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(thian-4-ylmethyl)guanidine;hydroiodide (CID 119158534) is 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(thian-4-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(thian-4-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(thian-4-ylmethyl)guanidine;hydroiodide is C/N=C(\NCC1CCSCC1)NC1CCN(C2CCCC2)C1.I.
What is the InChIKey of 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(thian-4-ylmethyl)guanidine;hydroiodide?
The InChIKey is VMMKZSXQEFPTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4S.HI/c1-18-17(19-12-14-7-10-22-11-8-14)20-15-6-9-21(13-15)16-4-2-3-5-16;/h14-16H,2-13H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(thian-4-ylmethyl)guanidine;hydroiodide?
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(thian-4-ylmethyl)guanidine;hydroiodide has a molecular weight of 452.45 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(thian-4-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 119158534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).