1-[3-(dipropylamino)propyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

C17H37IN4S — CID 111530752

IUPAC1-[3-(dipropylamino)propyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCCN(CCC)CCCN/C(=N\C)NC1CCC(SC)C1.I
InChIInChI=1S/C17H36N4S.HI/c1-5-11-21(12-6-2)13-7-10-19-17(18-3)20-15-8-9-16(14-15)22-4;/h15-16H,5-14H2,1-4H3,(H2,18,19,20);1H
InChIKeyZZKMPQTVSDGMHJ-UHFFFAOYSA-N
MW456.48 g/mol
LogP3.57
Rot. Bonds10

About 1-[3-(dipropylamino)propyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

1-[3-(dipropylamino)propyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (PubChem CID 111530752) has the molecular formula C17H37IN4S and a molecular weight of 456.48 g/mol. Its IUPAC name is 1-[3-(dipropylamino)propyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(dipropylamino)propyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
PubChem CID111530752
Molecular FormulaC17H37IN4S
Molecular Weight456.48 g/mol
Exact Mass456.18
IUPAC Name1-[3-(dipropylamino)propyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCCN(CCC)CCCN/C(=N\C)NC1CCC(SC)C1.I
InChIInChI=1S/C17H36N4S.HI/c1-5-11-21(12-6-2)13-7-10-19-17(18-3)20-15-8-9-16(14-15)22-4;/h15-16H,5-14H2,1-4H3,(H2,18,19,20);1H
InChIKeyZZKMPQTVSDGMHJ-UHFFFAOYSA-N
XLogP3.57
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-ethoxyethyl)-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528808
N,N-dimethyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide
CID 111529367
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(2-methylsulfonylethyl)guanidine
CID 111528515
2-methyl-1-[3-(4-methylphenoxy)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530798
tert-butyl N-methyl-N-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111529092
1-(cyclopropylmethyl)-3-[3-(dipropylamino)propyl]-2-methylguanidine;hydroiodide
CID 111869545
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528877
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528345
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528756
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528394
2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111997298
1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528472

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dipropylamino)propyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(dipropylamino)propyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (CID 111530752) is 1-[3-(dipropylamino)propyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(dipropylamino)propyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(dipropylamino)propyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is CCCN(CCC)CCCN/C(=N\C)NC1CCC(SC)C1.I.
What is the InChIKey of 1-[3-(dipropylamino)propyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The InChIKey is ZZKMPQTVSDGMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4S.HI/c1-5-11-21(12-6-2)13-7-10-19-17(18-3)20-15-8-9-16(14-15)22-4;/h15-16H,5-14H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[3-(dipropylamino)propyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
1-[3-(dipropylamino)propyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide has a molecular weight of 456.48 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dipropylamino)propyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is sourced from PubChem (CID 111530752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).