1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(2-methoxyethyl)guanidine

C14H22BrN3O2S — CID 111117743

IUPAC1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(2-methoxyethyl)guanidine
SMILESCOCC/N=C(\N)NCCSCCOc1cccc(Br)c1
InChIInChI=1S/C14H22BrN3O2S/c1-19-7-5-17-14(16)18-6-9-21-10-8-20-13-4-2-3-12(15)11-13/h2-4,11H,5-10H2,1H3,(H3,16,17,18)
InChIKeyGVPCJZWRHSSVCX-UHFFFAOYSA-N
MW376.32 g/mol
LogP2.11
Rot. Bonds10

About 1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(2-methoxyethyl)guanidine

1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(2-methoxyethyl)guanidine (PubChem CID 111117743) has the molecular formula C14H22BrN3O2S and a molecular weight of 376.32 g/mol. Its IUPAC name is 1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(2-methoxyethyl)guanidine.

Molecular Properties

Compound Name1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(2-methoxyethyl)guanidine
PubChem CID111117743
Molecular FormulaC14H22BrN3O2S
Molecular Weight376.32 g/mol
Exact Mass375.06
IUPAC Name1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(2-methoxyethyl)guanidine
SMILESCOCC/N=C(\N)NCCSCCOc1cccc(Br)c1
InChIInChI=1S/C14H22BrN3O2S/c1-19-7-5-17-14(16)18-6-9-21-10-8-20-13-4-2-3-12(15)11-13/h2-4,11H,5-10H2,1H3,(H3,16,17,18)
InChIKeyGVPCJZWRHSSVCX-UHFFFAOYSA-N
XLogP2.11
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 52.11
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-bromo-3-[2-(2-methoxyethylsulfanyl)ethoxy]benzene
CID 60732563
1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111759039
(2R)-2-amino-N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]propanamide
CID 119321908
N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(methylamino)acetamide
CID 119780648
2-[2-(3-bromophenoxy)ethyl]-1-tert-butylguanidine
CID 111078161
1-[2-(3-bromophenoxy)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111078185
N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119780653
1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109475048
1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111758892
N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]morpholine-2-carboxamide;hydrochloride
CID 119780659
3-[2-(3-bromophenoxy)ethylsulfanyl]propanoic acid
CID 43091569
4-bromo-N-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide
CID 138995545

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(2-methoxyethyl)guanidine?
The IUPAC name of 1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(2-methoxyethyl)guanidine (CID 111117743) is 1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(2-methoxyethyl)guanidine.
What is the SMILES notation for 1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(2-methoxyethyl)guanidine?
The canonical SMILES for 1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(2-methoxyethyl)guanidine is COCC/N=C(\N)NCCSCCOc1cccc(Br)c1.
What is the InChIKey of 1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(2-methoxyethyl)guanidine?
The InChIKey is GVPCJZWRHSSVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2S/c1-19-7-5-17-14(16)18-6-9-21-10-8-20-13-4-2-3-12(15)11-13/h2-4,11H,5-10H2,1H3,(H3,16,17,18).
What are the key properties of 1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(2-methoxyethyl)guanidine?
1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(2-methoxyethyl)guanidine has a molecular weight of 376.32 g/mol, XLogP of 2.11, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(2-methoxyethyl)guanidine is sourced from PubChem (CID 111117743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).