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

C19H30N4O2S — CID 111856812

IUPAC1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CC1)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C19H30N4O2S/c1-2-20-18(21-10-11-23-12-14-26(24,25)15-13-23)22-16-19(8-9-19)17-6-4-3-5-7-17/h3-7H,2,8-16H2,1H3,(H2,20,21,22)
InChIKeySEHIKCQAXQKZJF-UHFFFAOYSA-N
MW378.54 g/mol
LogP1.00
Rot. Bonds7

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

1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine (PubChem CID 111856812) has the molecular formula C19H30N4O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine
PubChem CID111856812
Molecular FormulaC19H30N4O2S
Molecular Weight378.54 g/mol
Exact Mass378.21
IUPAC Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CC1)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C19H30N4O2S/c1-2-20-18(21-10-11-23-12-14-26(24,25)15-13-23)22-16-19(8-9-19)17-6-4-3-5-7-17/h3-7H,2,8-16H2,1H3,(H2,20,21,22)
InChIKeySEHIKCQAXQKZJF-UHFFFAOYSA-N
XLogP1.00
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 51.00
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

2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111640505
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852871
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 110972749
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410294
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855818
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethylguanidine
CID 111639980
1-ethyl-3-(2-imidazol-1-ylethyl)-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856253
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111218205
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852474
1-ethyl-3-(2-hydroxyethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111998787
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 110938664
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine
CID 111373077

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine?
The IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine (CID 111856812) is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine?
The canonical SMILES for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine is CCN/C(=N\CC1(c2ccccc2)CC1)NCCN1CCS(=O)(=O)CC1.
What is the InChIKey of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine?
The InChIKey is SEHIKCQAXQKZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2S/c1-2-20-18(21-10-11-23-12-14-26(24,25)15-13-23)22-16-19(8-9-19)17-6-4-3-5-7-17/h3-7H,2,8-16H2,1H3,(H2,20,21,22).
What are the key properties of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine?
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine has a molecular weight of 378.54 g/mol, XLogP of 1.00, 7 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-[(1-phenylcyclopropyl)methyl]guanidine is sourced from PubChem (CID 111856812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).