1-[2-(2-chlorophenyl)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine

C16H25ClN4O2S — CID 111882929

IUPAC1-[2-(2-chlorophenyl)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccccc1Cl)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C16H25ClN4O2S/c1-18-16(19-7-6-14-4-2-3-5-15(14)17)20-8-9-21-10-12-24(22,23)13-11-21/h2-5H,6-13H2,1H3,(H2,18,19,20)
InChIKeyMPJOAVCLDPLIJT-UHFFFAOYSA-N
MW372.92 g/mol
LogP0.78
Rot. Bonds6

About 1-[2-(2-chlorophenyl)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine

1-[2-(2-chlorophenyl)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine (PubChem CID 111882929) has the molecular formula C16H25ClN4O2S and a molecular weight of 372.92 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine
PubChem CID111882929
Molecular FormulaC16H25ClN4O2S
Molecular Weight372.92 g/mol
Exact Mass372.14
IUPAC Name1-[2-(2-chlorophenyl)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccccc1Cl)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C16H25ClN4O2S/c1-18-16(19-7-6-14-4-2-3-5-15(14)17)20-8-9-21-10-12-24(22,23)13-11-21/h2-5H,6-13H2,1H3,(H2,18,19,20)
InChIKeyMPJOAVCLDPLIJT-UHFFFAOYSA-N
XLogP0.78
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.92
LogP ≤ 50.78
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-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111882832
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111882975
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171118
3-[2-[[N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631546
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111588797
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111883271
3-[2-[[N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668493
1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111173966
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111363030
1-[2-(2-chlorophenyl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 111882335
1-[(2-chlorophenyl)methyl]-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111567394
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111621783

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine (CID 111882929) is 1-[2-(2-chlorophenyl)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(2-chlorophenyl)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(2-chlorophenyl)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine is C/N=C(\NCCc1ccccc1Cl)NCCN1CCS(=O)(=O)CC1.
What is the InChIKey of 1-[2-(2-chlorophenyl)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine?
The InChIKey is MPJOAVCLDPLIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4O2S/c1-18-16(19-7-6-14-4-2-3-5-15(14)17)20-8-9-21-10-12-24(22,23)13-11-21/h2-5H,6-13H2,1H3,(H2,18,19,20).
What are the key properties of 1-[2-(2-chlorophenyl)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine?
1-[2-(2-chlorophenyl)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine has a molecular weight of 372.92 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111882929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).