N'-[3-(aminomethyl)phenyl]-2-methylsulfanylethanimidamide;dihydrobromide

C10H17Br2N3S — CID 45261228

IUPACN'-[3-(aminomethyl)phenyl]-2-methylsulfanylethanimidamide;dihydrobromide
SMILESBr.Br.CSC/C(N)=N\c1cccc(CN)c1
InChIInChI=1S/C10H15N3S.2BrH/c1-14-7-10(12)13-9-4-2-3-8(5-9)6-11;;/h2-5H,6-7,11H2,1H3,(H2,12,13);2*1H
InChIKeyVBZIGHAMWCKXNI-UHFFFAOYSA-N
MW371.14 g/mol
LogP2.65
Rot. Bonds4

About N'-[3-(aminomethyl)phenyl]-2-methylsulfanylethanimidamide;dihydrobromide

N'-[3-(aminomethyl)phenyl]-2-methylsulfanylethanimidamide;dihydrobromide (PubChem CID 45261228) has the molecular formula C10H17Br2N3S and a molecular weight of 371.14 g/mol. Its IUPAC name is N'-[3-(aminomethyl)phenyl]-2-methylsulfanylethanimidamide;dihydrobromide.

Molecular Properties

Compound NameN'-[3-(aminomethyl)phenyl]-2-methylsulfanylethanimidamide;dihydrobromide
PubChem CID45261228
Molecular FormulaC10H17Br2N3S
Molecular Weight371.14 g/mol
Exact Mass368.95
IUPAC NameN'-[3-(aminomethyl)phenyl]-2-methylsulfanylethanimidamide;dihydrobromide
SMILESBr.Br.CSC/C(N)=N\c1cccc(CN)c1
InChIInChI=1S/C10H15N3S.2BrH/c1-14-7-10(12)13-9-4-2-3-8(5-9)6-11;;/h2-5H,6-7,11H2,1H3,(H2,12,13);2*1H
InChIKeyVBZIGHAMWCKXNI-UHFFFAOYSA-N
XLogP2.65
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.14
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(aminomethyl)phenyl]-2-methylsulfanylethanimidamide;dihydrobromide?
The IUPAC name of N'-[3-(aminomethyl)phenyl]-2-methylsulfanylethanimidamide;dihydrobromide (CID 45261228) is N'-[3-(aminomethyl)phenyl]-2-methylsulfanylethanimidamide;dihydrobromide.
What is the SMILES notation for N'-[3-(aminomethyl)phenyl]-2-methylsulfanylethanimidamide;dihydrobromide?
The canonical SMILES for N'-[3-(aminomethyl)phenyl]-2-methylsulfanylethanimidamide;dihydrobromide is Br.Br.CSC/C(N)=N\c1cccc(CN)c1.
What is the InChIKey of N'-[3-(aminomethyl)phenyl]-2-methylsulfanylethanimidamide;dihydrobromide?
The InChIKey is VBZIGHAMWCKXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3S.2BrH/c1-14-7-10(12)13-9-4-2-3-8(5-9)6-11;;/h2-5H,6-7,11H2,1H3,(H2,12,13);2*1H.
What are the key properties of N'-[3-(aminomethyl)phenyl]-2-methylsulfanylethanimidamide;dihydrobromide?
N'-[3-(aminomethyl)phenyl]-2-methylsulfanylethanimidamide;dihydrobromide has a molecular weight of 371.14 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(aminomethyl)phenyl]-2-methylsulfanylethanimidamide;dihydrobromide is sourced from PubChem (CID 45261228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).