1-(2-bromoethyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine

C11H16BrN3S — CID 174366309

IUPAC1-(2-bromoethyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine
SMILESCSc1cccc(/N=C(\N)N(C)CCBr)c1
InChIInChI=1S/C11H16BrN3S/c1-15(7-6-12)11(13)14-9-4-3-5-10(8-9)16-2/h3-5,8H,6-7H2,1-2H3,(H2,13,14)
InChIKeyDAHWDWRSVGSFDJ-UHFFFAOYSA-N
MW302.24 g/mol
LogP2.68
Rot. Bonds4

About 1-(2-bromoethyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine

1-(2-bromoethyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine (PubChem CID 174366309) has the molecular formula C11H16BrN3S and a molecular weight of 302.24 g/mol. Its IUPAC name is 1-(2-bromoethyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine.

Molecular Properties

Compound Name1-(2-bromoethyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine
PubChem CID174366309
Molecular FormulaC11H16BrN3S
Molecular Weight302.24 g/mol
Exact Mass301.02
IUPAC Name1-(2-bromoethyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine
SMILESCSc1cccc(/N=C(\N)N(C)CCBr)c1
InChIInChI=1S/C11H16BrN3S/c1-15(7-6-12)11(13)14-9-4-3-5-10(8-9)16-2/h3-5,8H,6-7H2,1-2H3,(H2,13,14)
InChIKeyDAHWDWRSVGSFDJ-UHFFFAOYSA-N
XLogP2.68
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-bromo-5-ethylsulfanylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine
CID 18751849
1-(diaminomethylidene)-2-(3-methylsulfanylphenyl)guanidine
CID 6342932
2-(2-bromoethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine
CID 174348468
2-[3-[chloro(fluoro)methyl]sulfanylphenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine
CID 141164778
2-[2-(2-bromoethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine
CID 54051754
N-hydroxy-N'-(3-methylsulfanylphenyl)methanimidamide
CID 20763498
1-(2,2-dimethylpropyl)-1-methyl-2-phenylguanidine
CID 62361429
2-(2-bromo-2-phenylethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine
CID 174348466
(3-methylsulfanylphenyl)imino-oxo-bis(trifluoromethyl)-λ6-sulfane
CID 162414675
2-(3-methylsulfanylphenyl)acetamide
CID 55254407
1-methyl-1-(2-methylbutyl)-2-phenylguanidine
CID 62363380
N-(2-bromoethyl)-3-fluoro-N-methylbenzamide
CID 80659799

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine?
The IUPAC name of 1-(2-bromoethyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine (CID 174366309) is 1-(2-bromoethyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine.
What is the SMILES notation for 1-(2-bromoethyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine?
The canonical SMILES for 1-(2-bromoethyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine is CSc1cccc(/N=C(\N)N(C)CCBr)c1.
What is the InChIKey of 1-(2-bromoethyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine?
The InChIKey is DAHWDWRSVGSFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3S/c1-15(7-6-12)11(13)14-9-4-3-5-10(8-9)16-2/h3-5,8H,6-7H2,1-2H3,(H2,13,14).
What are the key properties of 1-(2-bromoethyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine?
1-(2-bromoethyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine has a molecular weight of 302.24 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine is sourced from PubChem (CID 174366309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).