1-[(2-bromophenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine

C16H25BrN4O2S — CID 111275787

IUPAC1-[(2-bromophenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCCN1CCS(=O)(=O)CC1)N(C)Cc1ccccc1Br
InChIInChI=1S/C16H25BrN4O2S/c1-18-16(20(2)13-14-5-3-4-6-15(14)17)19-7-8-21-9-11-24(22,23)12-10-21/h3-6H,7-13H2,1-2H3,(H,18,19)
InChIKeyHXPWPTPOWWDWJQ-UHFFFAOYSA-N
MW417.37 g/mol
LogP1.19
Rot. Bonds5

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

1-[(2-bromophenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine (PubChem CID 111275787) has the molecular formula C16H25BrN4O2S and a molecular weight of 417.37 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine
PubChem CID111275787
Molecular FormulaC16H25BrN4O2S
Molecular Weight417.37 g/mol
Exact Mass416.09
IUPAC Name1-[(2-bromophenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCCN1CCS(=O)(=O)CC1)N(C)Cc1ccccc1Br
InChIInChI=1S/C16H25BrN4O2S/c1-18-16(20(2)13-14-5-3-4-6-15(14)17)19-7-8-21-9-11-24(22,23)12-10-21/h3-6H,7-13H2,1-2H3,(H,18,19)
InChIKeyHXPWPTPOWWDWJQ-UHFFFAOYSA-N
XLogP1.19
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 51.19
H-Bond Donors ≤ 51
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

3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111286644
3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111276108
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111275734
3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111306661
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111275907
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine
CID 111276045
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111276285
N-[2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111276201
methyl 3-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate
CID 111275951
N-[2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111275806
N-[2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111276200
3-[2-(benzenesulfonamido)ethyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine
CID 111276247

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine (CID 111275787) is 1-[(2-bromophenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine is C/N=C(/NCCN1CCS(=O)(=O)CC1)N(C)Cc1ccccc1Br.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine?
The InChIKey is HXPWPTPOWWDWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN4O2S/c1-18-16(20(2)13-14-5-3-4-6-15(14)17)19-7-8-21-9-11-24(22,23)12-10-21/h3-6H,7-13H2,1-2H3,(H,18,19).
What are the key properties of 1-[(2-bromophenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine?
1-[(2-bromophenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine has a molecular weight of 417.37 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111275787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).