1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-(7-methyloctyl)guanidine

C17H36N4O2S — CID 111204618

IUPAC1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-(7-methyloctyl)guanidine
SMILESC/N=C(\NCCCCCCC(C)C)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C17H36N4O2S/c1-16(2)8-6-4-5-7-9-19-17(18-3)20-10-11-21-12-14-24(22,23)15-13-21/h16H,4-15H2,1-3H3,(H2,18,19,20)
InChIKeyJTRZXFBUCLGRGG-UHFFFAOYSA-N
MW360.57 g/mol
LogP1.49
Rot. Bonds10

About 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-(7-methyloctyl)guanidine

1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-(7-methyloctyl)guanidine (PubChem CID 111204618) has the molecular formula C17H36N4O2S and a molecular weight of 360.57 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-(7-methyloctyl)guanidine.

Molecular Properties

Compound Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-(7-methyloctyl)guanidine
PubChem CID111204618
Molecular FormulaC17H36N4O2S
Molecular Weight360.57 g/mol
Exact Mass360.26
IUPAC Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-(7-methyloctyl)guanidine
SMILESC/N=C(\NCCCCCCC(C)C)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C17H36N4O2S/c1-16(2)8-6-4-5-7-9-19-17(18-3)20-10-11-21-12-14-24(22,23)15-13-21/h16H,4-15H2,1-3H3,(H2,18,19,20)
InChIKeyJTRZXFBUCLGRGG-UHFFFAOYSA-N
XLogP1.49
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.57
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-methyl-1-(5-methylhexyl)-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111579931
2-methyl-1-(4-methylpentyl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416788
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111247052
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide
CID 111204601
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(5-methylhexyl)guanidine
CID 111580194
2-methyl-1-(5-methylhexyl)-3-(4-morpholin-4-ylbutyl)guanidine
CID 111580092
1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine
CID 110999737
1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110999736
2-methyl-1-(7-methyloctyl)-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111204761
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111640781
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111621783
2-methyl-1-(7-methyloctyl)-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111762920

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-(7-methyloctyl)guanidine?
The IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-(7-methyloctyl)guanidine (CID 111204618) is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-(7-methyloctyl)guanidine.
What is the SMILES notation for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-(7-methyloctyl)guanidine?
The canonical SMILES for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-(7-methyloctyl)guanidine is C/N=C(\NCCCCCCC(C)C)NCCN1CCS(=O)(=O)CC1.
What is the InChIKey of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-(7-methyloctyl)guanidine?
The InChIKey is JTRZXFBUCLGRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O2S/c1-16(2)8-6-4-5-7-9-19-17(18-3)20-10-11-21-12-14-24(22,23)15-13-21/h16H,4-15H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-(7-methyloctyl)guanidine?
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-(7-methyloctyl)guanidine has a molecular weight of 360.57 g/mol, XLogP of 1.49, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-(7-methyloctyl)guanidine is sourced from PubChem (CID 111204618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).