1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide

C16H36IN5O2S — CID 111247052

IUPAC1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCN1CCS(=O)(=O)CC1)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C16H35N5O2S.HI/c1-14(2)21(15(3)4)9-7-19-16(17-5)18-6-8-20-10-12-24(22,23)13-11-20;/h14-15H,6-13H2,1-5H3,(H2,17,18,19);1H
InChIKeyOPQMDEHHSGVVOJ-UHFFFAOYSA-N
MW489.47 g/mol
LogP0.62
Rot. Bonds8

About 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide

1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111247052) has the molecular formula C16H36IN5O2S and a molecular weight of 489.47 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
PubChem CID111247052
Molecular FormulaC16H36IN5O2S
Molecular Weight489.47 g/mol
Exact Mass489.16
IUPAC Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCN1CCS(=O)(=O)CC1)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C16H35N5O2S.HI/c1-14(2)21(15(3)4)9-7-19-16(17-5)18-6-8-20-10-12-24(22,23)13-11-20;/h14-15H,6-13H2,1-5H3,(H2,17,18,19);1H
InChIKeyOPQMDEHHSGVVOJ-UHFFFAOYSA-N
XLogP0.62
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 50.62
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

1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111247074
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-(7-methyloctyl)guanidine
CID 111204618
1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110999736
1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine
CID 110999737
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111621783
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111640781
1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416482
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111248420
1-[2-[di(propan-2-yl)amino]ethyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111789337
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171118
1-[2-[di(propan-2-yl)amino]ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111247040
1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 111829512

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide (CID 111247052) is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCN1CCS(=O)(=O)CC1)NCCN(C(C)C)C(C)C.I.
What is the InChIKey of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is OPQMDEHHSGVVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N5O2S.HI/c1-14(2)21(15(3)4)9-7-19-16(17-5)18-6-8-20-10-12-24(22,23)13-11-20;/h14-15H,6-13H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide?
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 489.47 g/mol, XLogP of 0.62, 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-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111247052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).