1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine

C18H22BrN3O3S — CID 111140957

IUPAC1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
SMILESC/N=C(\NCCOc1ccc2cc(Br)ccc2c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H22BrN3O3S/c1-20-18(22-16-6-9-26(23,24)12-16)21-7-8-25-17-5-3-13-10-15(19)4-2-14(13)11-17/h2-5,10-11,16H,6-9,12H2,1H3,(H2,20,21,22)
InChIKeyHSLFGOWTHIYZRV-UHFFFAOYSA-N
MW440.36 g/mol
LogP2.33
Rot. Bonds5

About 1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine

1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine (PubChem CID 111140957) has the molecular formula C18H22BrN3O3S and a molecular weight of 440.36 g/mol. Its IUPAC name is 1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
PubChem CID111140957
Molecular FormulaC18H22BrN3O3S
Molecular Weight440.36 g/mol
Exact Mass439.06
IUPAC Name1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
SMILESC/N=C(\NCCOc1ccc2cc(Br)ccc2c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H22BrN3O3S/c1-20-18(22-16-6-9-26(23,24)12-16)21-7-8-25-17-5-3-13-10-15(19)4-2-14(13)11-17/h2-5,10-11,16H,6-9,12H2,1H3,(H2,20,21,22)
InChIKeyHSLFGOWTHIYZRV-UHFFFAOYSA-N
XLogP2.33
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111140956
1-(1,1-dioxothiolan-3-yl)-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine
CID 111143680
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111142081
1-[2-(4-bromophenoxy)ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110990870
1-(1,1-dioxothiolan-3-yl)-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine
CID 111142075
1-(1,1-dioxothiolan-3-yl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111141580
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111772370
1-[(4-bromothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111140477
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine
CID 111780853
1-cyclopropyl-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110933580
1-cyclopentyl-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 110991331
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111792353

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The IUPAC name of 1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine (CID 111140957) is 1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The canonical SMILES for 1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine is C/N=C(\NCCOc1ccc2cc(Br)ccc2c1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The InChIKey is HSLFGOWTHIYZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O3S/c1-20-18(22-16-6-9-26(23,24)12-16)21-7-8-25-17-5-3-13-10-15(19)4-2-14(13)11-17/h2-5,10-11,16H,6-9,12H2,1H3,(H2,20,21,22).
What are the key properties of 1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine has a molecular weight of 440.36 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine is sourced from PubChem (CID 111140957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).