3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide

C16H26FIN4O2S — CID 111306661

IUPAC3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCCN1CCS(=O)(=O)CC1)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C16H25FN4O2S.HI/c1-18-16(20(2)13-14-3-5-15(17)6-4-14)19-7-8-21-9-11-24(22,23)12-10-21;/h3-6H,7-13H2,1-2H3,(H,18,19);1H
InChIKeyGEFWBSRQFZWNIK-UHFFFAOYSA-N
MW484.38 g/mol
LogP1.18
Rot. Bonds5

About 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide

3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111306661) has the molecular formula C16H26FIN4O2S and a molecular weight of 484.38 g/mol. Its IUPAC name is 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111306661
Molecular FormulaC16H26FIN4O2S
Molecular Weight484.38 g/mol
Exact Mass484.08
IUPAC Name3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCCN1CCS(=O)(=O)CC1)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C16H25FN4O2S.HI/c1-18-16(20(2)13-14-3-5-15(17)6-4-14)19-7-8-21-9-11-24(22,23)12-10-21;/h3-6H,7-13H2,1-2H3,(H,18,19);1H
InChIKeyGEFWBSRQFZWNIK-UHFFFAOYSA-N
XLogP1.18
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.38
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111286644
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111307740
1-[(2-bromophenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine
CID 111275787
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111307402
3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299246
3-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111307176
3-[2-(azepan-1-yl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271802
3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299247
1-[2-(4-chlorophenoxy)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111308109
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111306587
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299523
3-[2-[ethyl(methyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111306512

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 111306661) is 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCCN1CCS(=O)(=O)CC1)N(C)Cc1ccc(F)cc1.I.
What is the InChIKey of 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is GEFWBSRQFZWNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN4O2S.HI/c1-18-16(20(2)13-14-3-5-15(17)6-4-14)19-7-8-21-9-11-24(22,23)12-10-21;/h3-6H,7-13H2,1-2H3,(H,18,19);1H.
What are the key properties of 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 484.38 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111306661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).