1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide

C19H33IN4O3S — CID 111640781

IUPAC1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCC(C)c1ccc(OC)cc1)NCCN1CCS(=O)(=O)CC1.I
InChIInChI=1S/C19H32N4O3S.HI/c1-16(17-4-6-18(26-3)7-5-17)8-9-21-19(20-2)22-10-11-23-12-14-27(24,25)15-13-23;/h4-7,16H,8-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyHWTMUILIUPAEKH-UHFFFAOYSA-N
MW524.47 g/mol
LogP1.70
Rot. Bonds8

About 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide

1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide (PubChem CID 111640781) has the molecular formula C19H33IN4O3S and a molecular weight of 524.47 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
PubChem CID111640781
Molecular FormulaC19H33IN4O3S
Molecular Weight524.47 g/mol
Exact Mass524.13
IUPAC Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCC(C)c1ccc(OC)cc1)NCCN1CCS(=O)(=O)CC1.I
InChIInChI=1S/C19H32N4O3S.HI/c1-16(17-4-6-18(26-3)7-5-17)8-9-21-19(20-2)22-10-11-23-12-14-27(24,25)15-13-23;/h4-7,16H,8-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyHWTMUILIUPAEKH-UHFFFAOYSA-N
XLogP1.70
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.47
LogP ≤ 51.70
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111641609
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171118
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111621783
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111641494
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111640550
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111641471
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111641472
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111641627
1-[2-(methanesulfonamido)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641126
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111640958
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111182599
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641492

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide (CID 111640781) is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCC(C)c1ccc(OC)cc1)NCCN1CCS(=O)(=O)CC1.I.
What is the InChIKey of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide?
The InChIKey is HWTMUILIUPAEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3S.HI/c1-16(17-4-6-18(26-3)7-5-17)8-9-21-19(20-2)22-10-11-23-12-14-27(24,25)15-13-23;/h4-7,16H,8-15H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide?
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide has a molecular weight of 524.47 g/mol, XLogP of 1.70, 8 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-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111640781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).