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

C16H25FN4O2S — CID 111233505

IUPAC1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C16H25FN4O2S/c1-2-18-16(20-13-14-3-5-15(17)6-4-14)19-7-8-21-9-11-24(22,23)12-10-21/h3-6H,2,7-13H2,1H3,(H2,18,19,20)
InChIKeyNJDRIUFBTYSZDO-UHFFFAOYSA-N
MW356.47 g/mol
LogP0.61
Rot. Bonds6

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

1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine (PubChem CID 111233505) has the molecular formula C16H25FN4O2S and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
PubChem CID111233505
Molecular FormulaC16H25FN4O2S
Molecular Weight356.47 g/mol
Exact Mass356.17
IUPAC Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C16H25FN4O2S/c1-2-18-16(20-13-14-3-5-15(17)6-4-14)19-7-8-21-9-11-24(22,23)12-10-21/h3-6H,2,7-13H2,1H3,(H2,18,19,20)
InChIKeyNJDRIUFBTYSZDO-UHFFFAOYSA-N
XLogP0.61
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111231746
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111182599
2-[(2,5-difluorophenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine
CID 111903269
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111231770
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268534
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111251731
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111218205
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 110938664
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111233078
2-[[2-(difluoromethoxy)phenyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine
CID 111866296
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972285
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111233106

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine?
The IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine (CID 111233505) is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(F)cc1)NCCN1CCS(=O)(=O)CC1.
What is the InChIKey of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine?
The InChIKey is NJDRIUFBTYSZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN4O2S/c1-2-18-16(20-13-14-3-5-15(17)6-4-14)19-7-8-21-9-11-24(22,23)12-10-21/h3-6H,2,7-13H2,1H3,(H2,18,19,20).
What are the key properties of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine?
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine has a molecular weight of 356.47 g/mol, XLogP of 0.61, 6 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]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine is sourced from PubChem (CID 111233505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).