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

C11H16BrN3S — CID 174348468

IUPAC2-(2-bromoethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine
SMILESCSc1cccc(N(C)/C(N)=N/CCBr)c1
InChIInChI=1S/C11H16BrN3S/c1-15(11(13)14-7-6-12)9-4-3-5-10(8-9)16-2/h3-5,8H,6-7H2,1-2H3,(H2,13,14)
InChIKeyNPFRVCDUBJPUQM-UHFFFAOYSA-N
MW302.24 g/mol
LogP2.55
Rot. Bonds4

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

2-(2-bromoethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine (PubChem CID 174348468) has the molecular formula C11H16BrN3S and a molecular weight of 302.24 g/mol. Its IUPAC name is 2-(2-bromoethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine.

Molecular Properties

Compound Name2-(2-bromoethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine
PubChem CID174348468
Molecular FormulaC11H16BrN3S
Molecular Weight302.24 g/mol
Exact Mass301.02
IUPAC Name2-(2-bromoethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine
SMILESCSc1cccc(N(C)/C(N)=N/CCBr)c1
InChIInChI=1S/C11H16BrN3S/c1-15(11(13)14-7-6-12)9-4-3-5-10(8-9)16-2/h3-5,8H,6-7H2,1-2H3,(H2,13,14)
InChIKeyNPFRVCDUBJPUQM-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
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

2-(2-bromo-2-phenylethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine
CID 174348466
N-[amino-(N-methyl-3-methylsulfanylanilino)methylidene]thiophene-2-carboxamide
CID 22149275
1-(2-bromoethyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine
CID 174366309
2-[3-[chloro(fluoro)methyl]sulfanylphenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine
CID 141164778
2-(2-chloro-5-methylsulfinylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine;hydrochloride
CID 45265608
2-(3-bromo-2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 45262122
(2S)-2-amino-N,3,3-trimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride
CID 127265552
1-(2-bromo-5-ethylphenyl)-2-methyl-1-(3-methylsulfanylphenyl)guanidine
CID 141067755
1-(3-chlorophenyl)-2-hydroxy-1-methylguanidine
CID 88840581
1,2-dimethyl-1-(3-methylphenyl)guanidine;ethane
CID 144789417
2-chloro-3-(2-chloro-5-sulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine
CID 70669594
4-[methyl-(3-methylsulfanylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674140

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine?
The IUPAC name of 2-(2-bromoethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine (CID 174348468) is 2-(2-bromoethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine.
What is the SMILES notation for 2-(2-bromoethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine?
The canonical SMILES for 2-(2-bromoethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine is CSc1cccc(N(C)/C(N)=N/CCBr)c1.
What is the InChIKey of 2-(2-bromoethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine?
The InChIKey is NPFRVCDUBJPUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3S/c1-15(11(13)14-7-6-12)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 2-(2-bromoethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine?
2-(2-bromoethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine has a molecular weight of 302.24 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine is sourced from PubChem (CID 174348468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).