1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine

C16H32N4O3S2 — CID 109441183

IUPAC1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCN2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C16H32N4O3S2/c1-3-24(21)15-6-4-5-14(13-15)19-16(17-2)18-7-8-20-9-11-25(22,23)12-10-20/h14-15H,3-13H2,1-2H3,(H2,17,18,19)
InChIKeyQGRFACFLBSNIJW-UHFFFAOYSA-N
MW392.59 g/mol
LogP-0.04
Rot. Bonds6

About 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine

1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine (PubChem CID 109441183) has the molecular formula C16H32N4O3S2 and a molecular weight of 392.59 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
PubChem CID109441183
Molecular FormulaC16H32N4O3S2
Molecular Weight392.59 g/mol
Exact Mass392.19
IUPAC Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCN2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C16H32N4O3S2/c1-3-24(21)15-6-4-5-14(13-15)19-16(17-2)18-7-8-20-9-11-25(22,23)12-10-20/h14-15H,3-13H2,1-2H3,(H2,17,18,19)
InChIKeyQGRFACFLBSNIJW-UHFFFAOYSA-N
XLogP-0.04
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 5-0.04
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'}

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Related Compounds

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 109438913
1-[2-(azepan-1-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438423
1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439448
1-(3-ethylsulfinylcyclohexyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 109439009
1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440055
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 109438248
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 109440201
1-(3-ethylsulfinylcyclohexyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 109436926
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437567
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 109441153
1-(2-ethoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440620
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 109440028

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine (CID 109441183) is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine is CCS(=O)C1CCCC(N/C(=N/C)NCCN2CCS(=O)(=O)CC2)C1.
What is the InChIKey of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The InChIKey is QGRFACFLBSNIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O3S2/c1-3-24(21)15-6-4-5-14(13-15)19-16(17-2)18-7-8-20-9-11-25(22,23)12-10-20/h14-15H,3-13H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine has a molecular weight of 392.59 g/mol, XLogP of -0.04, 6 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-(3-ethylsulfinylcyclohexyl)-2-methylguanidine is sourced from PubChem (CID 109441183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).