2-(cyclopropylmethyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide

C13H27IN4O2S — CID 111870199

IUPAC2-(cyclopropylmethyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1CC1)NCCN1CCS(=O)(=O)CC1.I
InChIInChI=1S/C13H26N4O2S.HI/c1-2-14-13(16-11-12-3-4-12)15-5-6-17-7-9-20(18,19)10-8-17;/h12H,2-11H2,1H3,(H2,14,15,16);1H
InChIKeySYJBJVRMTWXYFG-UHFFFAOYSA-N
MW430.36 g/mol
LogP0.30
Rot. Bonds6

About 2-(cyclopropylmethyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide

2-(cyclopropylmethyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111870199) has the molecular formula C13H27IN4O2S and a molecular weight of 430.36 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
PubChem CID111870199
Molecular FormulaC13H27IN4O2S
Molecular Weight430.36 g/mol
Exact Mass430.09
IUPAC Name2-(cyclopropylmethyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1CC1)NCCN1CCS(=O)(=O)CC1.I
InChIInChI=1S/C13H26N4O2S.HI/c1-2-14-13(16-11-12-3-4-12)15-5-6-17-7-9-20(18,19)10-8-17;/h12H,2-11H2,1H3,(H2,14,15,16);1H
InChIKeySYJBJVRMTWXYFG-UHFFFAOYSA-N
XLogP0.30
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 50.30
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyclopentylbutyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine
CID 111609130
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-hexylguanidine
CID 111161343
1-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416078
1,3-diethyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 110917818
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111188083
1-[3-(azepan-1-yl)propyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111325169
2-(cyclopropylmethyl)-1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111869894
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111415532
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715718
2-[(2,4-dimethylphenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111938610
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019470
2-(cyclopropylmethyl)-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111870289

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-(cyclopropylmethyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide (CID 111870199) is 2-(cyclopropylmethyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-(cyclopropylmethyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-(cyclopropylmethyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC1CC1)NCCN1CCS(=O)(=O)CC1.I.
What is the InChIKey of 2-(cyclopropylmethyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is SYJBJVRMTWXYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O2S.HI/c1-2-14-13(16-11-12-3-4-12)15-5-6-17-7-9-20(18,19)10-8-17;/h12H,2-11H2,1H3,(H2,14,15,16);1H.
What are the key properties of 2-(cyclopropylmethyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide?
2-(cyclopropylmethyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 430.36 g/mol, XLogP of 0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111870199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).