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

C18H31IN4O2S — CID 111938610

IUPAC2-[(2,4-dimethylphenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1C)NCCN1CCS(=O)(=O)CC1.I
InChIInChI=1S/C18H30N4O2S.HI/c1-4-19-18(21-14-17-6-5-15(2)13-16(17)3)20-7-8-22-9-11-25(23,24)12-10-22;/h5-6,13H,4,7-12,14H2,1-3H3,(H2,19,20,21);1H
InChIKeyUORNQWLENHGHMH-UHFFFAOYSA-N
MW494.44 g/mol
LogP1.71
Rot. Bonds6

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

2-[(2,4-dimethylphenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111938610) has the molecular formula C18H31IN4O2S and a molecular weight of 494.44 g/mol. Its IUPAC name is 2-[(2,4-dimethylphenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,4-dimethylphenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
PubChem CID111938610
Molecular FormulaC18H31IN4O2S
Molecular Weight494.44 g/mol
Exact Mass494.12
IUPAC Name2-[(2,4-dimethylphenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1C)NCCN1CCS(=O)(=O)CC1.I
InChIInChI=1S/C18H30N4O2S.HI/c1-4-19-18(21-14-17-6-5-15(2)13-16(17)3)20-7-8-22-9-11-25(23,24)12-10-22;/h5-6,13H,4,7-12,14H2,1-3H3,(H2,19,20,21);1H
InChIKeyUORNQWLENHGHMH-UHFFFAOYSA-N
XLogP1.71
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 51.71
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-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111938458
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111938459
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine
CID 111937577
2-[(2,5-difluorophenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine
CID 111903269
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine
CID 111937787
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111225204
1-[4-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111937942
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-[(4-fluorophenyl)methyl]guanidine
CID 111233505
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111182599
2-[[2-(difluoromethoxy)phenyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111866295
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111388980

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylphenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(2,4-dimethylphenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide (CID 111938610) is 2-[(2,4-dimethylphenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(2,4-dimethylphenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(2,4-dimethylphenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)cc1C)NCCN1CCS(=O)(=O)CC1.I.
What is the InChIKey of 2-[(2,4-dimethylphenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is UORNQWLENHGHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2S.HI/c1-4-19-18(21-14-17-6-5-15(2)13-16(17)3)20-7-8-22-9-11-25(23,24)12-10-22;/h5-6,13H,4,7-12,14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-[(2,4-dimethylphenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide?
2-[(2,4-dimethylphenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 494.44 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylphenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111938610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).