1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-fluorophenyl)sulfanylethyl]-2-methylguanidine;hydroiodide

C19H34FIN4S — CID 111826794

IUPAC1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-fluorophenyl)sulfanylethyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCCSc1ccccc1F.I
InChIInChI=1S/C19H33FN4S.HI/c1-5-24(6-2)14-9-10-16(3)23-19(21-4)22-13-15-25-18-12-8-7-11-17(18)20;/h7-8,11-12,16H,5-6,9-10,13-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyQJBSXZCAERIWDY-UHFFFAOYSA-N
MW496.48 g/mol
LogP4.21
Rot. Bonds11

About 1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-fluorophenyl)sulfanylethyl]-2-methylguanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-fluorophenyl)sulfanylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111826794) has the molecular formula C19H34FIN4S and a molecular weight of 496.48 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-fluorophenyl)sulfanylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-fluorophenyl)sulfanylethyl]-2-methylguanidine;hydroiodide
PubChem CID111826794
Molecular FormulaC19H34FIN4S
Molecular Weight496.48 g/mol
Exact Mass496.15
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-fluorophenyl)sulfanylethyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCCSc1ccccc1F.I
InChIInChI=1S/C19H33FN4S.HI/c1-5-24(6-2)14-9-10-16(3)23-19(21-4)22-13-15-25-18-12-8-7-11-17(18)20;/h7-8,11-12,16H,5-6,9-10,13-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyQJBSXZCAERIWDY-UHFFFAOYSA-N
XLogP4.21
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 54.21
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-[5-(diethylamino)pentan-2-yl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 110999507
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 110999013
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111964038
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110999819
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110999466
1-[5-(diethylamino)pentan-2-yl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 110998322
1-[5-(diethylamino)pentan-2-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine
CID 110998001
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine
CID 111000113
2-[[[5-(diethylamino)pentan-2-ylamino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111761202
1-[(3-chloro-4-fluorophenyl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
CID 111000154
1-[5-(diethylamino)pentan-2-yl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 110998971
1-[5-(diethylamino)pentan-2-yl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine;hydroiodide
CID 110998092

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-fluorophenyl)sulfanylethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-fluorophenyl)sulfanylethyl]-2-methylguanidine;hydroiodide (CID 111826794) is 1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-fluorophenyl)sulfanylethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-fluorophenyl)sulfanylethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-fluorophenyl)sulfanylethyl]-2-methylguanidine;hydroiodide is CCN(CC)CCCC(C)N/C(=N\C)NCCSc1ccccc1F.I.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-fluorophenyl)sulfanylethyl]-2-methylguanidine;hydroiodide?
The InChIKey is QJBSXZCAERIWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33FN4S.HI/c1-5-24(6-2)14-9-10-16(3)23-19(21-4)22-13-15-25-18-12-8-7-11-17(18)20;/h7-8,11-12,16H,5-6,9-10,13-15H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-fluorophenyl)sulfanylethyl]-2-methylguanidine;hydroiodide?
1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-fluorophenyl)sulfanylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 496.48 g/mol, XLogP of 4.21, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-fluorophenyl)sulfanylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111826794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).