2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

C14H29IN4S — CID 111528160

IUPAC2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESC/N=C(\NCC1CCCN1C)NC1CCC(SC)C1.I
InChIInChI=1S/C14H28N4S.HI/c1-15-14(16-10-12-5-4-8-18(12)2)17-11-6-7-13(9-11)19-3;/h11-13H,4-10H2,1-3H3,(H2,15,16,17);1H
InChIKeyNFUDHTMNCKUERT-UHFFFAOYSA-N
MW412.39 g/mol
LogP2.15
Rot. Bonds4

About 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (PubChem CID 111528160) has the molecular formula C14H29IN4S and a molecular weight of 412.39 g/mol. Its IUPAC name is 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
PubChem CID111528160
Molecular FormulaC14H29IN4S
Molecular Weight412.39 g/mol
Exact Mass412.12
IUPAC Name2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESC/N=C(\NCC1CCCN1C)NC1CCC(SC)C1.I
InChIInChI=1S/C14H28N4S.HI/c1-15-14(16-10-12-5-4-8-18(12)2)17-11-6-7-13(9-11)19-3;/h11-13H,4-10H2,1-3H3,(H2,15,16,17);1H
InChIKeyNFUDHTMNCKUERT-UHFFFAOYSA-N
XLogP2.15
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 52.15
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-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530711
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528877
2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529215
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528107
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111982456
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528345
N-tert-butyl-2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111529182
tert-butyl 4-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111530406
2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111628280
1-(2-ethoxyethyl)-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528808
N-tert-butyl-2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]acetamide
CID 111529183
1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528472

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (CID 111528160) is 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is C/N=C(\NCC1CCCN1C)NC1CCC(SC)C1.I.
What is the InChIKey of 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The InChIKey is NFUDHTMNCKUERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4S.HI/c1-15-14(16-10-12-5-4-8-18(12)2)17-11-6-7-13(9-11)19-3;/h11-13H,4-10H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide has a molecular weight of 412.39 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is sourced from PubChem (CID 111528160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).