1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

C18H37IN4S — CID 111528472

IUPAC1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C1CCCCC1)N(C)C)NC1CCC(SC)C1.I
InChIInChI=1S/C18H36N4S.HI/c1-19-18(21-15-10-11-16(12-15)23-4)20-13-17(22(2)3)14-8-6-5-7-9-14;/h14-17H,5-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyKTZUUYOBUARQIE-UHFFFAOYSA-N
MW468.49 g/mol
LogP3.56
Rot. Bonds6

About 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (PubChem CID 111528472) has the molecular formula C18H37IN4S and a molecular weight of 468.49 g/mol. Its IUPAC name is 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
PubChem CID111528472
Molecular FormulaC18H37IN4S
Molecular Weight468.49 g/mol
Exact Mass468.18
IUPAC Name1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C1CCCCC1)N(C)C)NC1CCC(SC)C1.I
InChIInChI=1S/C18H36N4S.HI/c1-19-18(21-15-10-11-16(12-15)23-4)20-13-17(22(2)3)14-8-6-5-7-9-14;/h14-17H,5-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyKTZUUYOBUARQIE-UHFFFAOYSA-N
XLogP3.56
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.56
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-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)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-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111255649
2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529215
1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111867413
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528107
1-tert-butyl-3-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methylguanidine
CID 110964719
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528345
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111530274
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962357
N,N-dimethyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide
CID 111529367
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528877
2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528160
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111527920

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (CID 111528472) is 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is C/N=C(\NCC(C1CCCCC1)N(C)C)NC1CCC(SC)C1.I.
What is the InChIKey of 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The InChIKey is KTZUUYOBUARQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4S.HI/c1-19-18(21-15-10-11-16(12-15)23-4)20-13-17(22(2)3)14-8-6-5-7-9-14;/h14-17H,5-13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide has a molecular weight of 468.49 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is sourced from PubChem (CID 111528472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).