1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide

C18H30FIN4O3S — CID 109476316

IUPAC1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide
SMILESCCC(CN/C(=N\C)NCCN1CCS(=O)(=O)CC1)Oc1cccc(F)c1.I
InChIInChI=1S/C18H29FN4O3S.HI/c1-3-16(26-17-6-4-5-15(19)13-17)14-22-18(20-2)21-7-8-23-9-11-27(24,25)12-10-23;/h4-6,13,16H,3,7-12,14H2,1-2H3,(H2,20,21,22);1H
InChIKeyIWVSCCBNELMAPS-UHFFFAOYSA-N
MW528.43 g/mol
LogP1.50
Rot. Bonds8

About 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide

1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide (PubChem CID 109476316) has the molecular formula C18H30FIN4O3S and a molecular weight of 528.43 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide
PubChem CID109476316
Molecular FormulaC18H30FIN4O3S
Molecular Weight528.43 g/mol
Exact Mass528.11
IUPAC Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide
SMILESCCC(CN/C(=N\C)NCCN1CCS(=O)(=O)CC1)Oc1cccc(F)c1.I
InChIInChI=1S/C18H29FN4O3S.HI/c1-3-16(26-17-6-4-5-15(19)13-17)14-22-18(20-2)21-7-8-23-9-11-27(24,25)12-10-23;/h4-6,13,16H,3,7-12,14H2,1-2H3,(H2,20,21,22);1H
InChIKeyIWVSCCBNELMAPS-UHFFFAOYSA-N
XLogP1.50
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.43
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[2-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109475224
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109475984
methyl 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 109475358
3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 109475442
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475845
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 109475841
1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine
CID 111970146
1-[2-(3-fluorophenoxy)butyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 109475875
1-(cyclopropylmethyl)-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475245
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 109476333
3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 109476179
2-fluoro-N-[2-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 109475813

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide (CID 109476316) is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide is CCC(CN/C(=N\C)NCCN1CCS(=O)(=O)CC1)Oc1cccc(F)c1.I.
What is the InChIKey of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide?
The InChIKey is IWVSCCBNELMAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O3S.HI/c1-3-16(26-17-6-4-5-15(19)13-17)14-22-18(20-2)21-7-8-23-9-11-27(24,25)12-10-23;/h4-6,13,16H,3,7-12,14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide?
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide has a molecular weight of 528.43 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109476316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).