[amino-[(4-cyanophenyl)methylsulfanyl]methylidene]-ethylazanium bromide

C11H14BrN3S — CID 134891558

IUPAC[amino-[(4-cyanophenyl)methylsulfanyl]methylidene]-ethylazanium bromide
SMILESCC/[NH+]=C(\N)SCc1ccc(C#N)cc1.[Br-]
InChIInChI=1S/C11H13N3S.BrH/c1-2-14-11(13)15-8-10-5-3-9(7-12)4-6-10;/h3-6H,2,8H2,1H3,(H2,13,14);1H
InChIKeyRAHHHSMWCCMBBO-UHFFFAOYSA-N
MW300.23 g/mol
LogP-2.79
Rot. Bonds3

About [amino-[(4-cyanophenyl)methylsulfanyl]methylidene]-ethylazanium bromide

[amino-[(4-cyanophenyl)methylsulfanyl]methylidene]-ethylazanium bromide (PubChem CID 134891558) has the molecular formula C11H14BrN3S and a molecular weight of 300.23 g/mol. Its IUPAC name is [amino-[(4-cyanophenyl)methylsulfanyl]methylidene]-ethylazanium bromide.

Molecular Properties

Compound Name[amino-[(4-cyanophenyl)methylsulfanyl]methylidene]-ethylazanium bromide
PubChem CID134891558
Molecular FormulaC11H14BrN3S
Molecular Weight300.23 g/mol
Exact Mass299.01
IUPAC Name[amino-[(4-cyanophenyl)methylsulfanyl]methylidene]-ethylazanium bromide
SMILESCC/[NH+]=C(\N)SCc1ccc(C#N)cc1.[Br-]
InChIInChI=1S/C11H13N3S.BrH/c1-2-14-11(13)15-8-10-5-3-9(7-12)4-6-10;/h3-6H,2,8H2,1H3,(H2,13,14);1H
InChIKeyRAHHHSMWCCMBBO-UHFFFAOYSA-N
XLogP-2.79
TPSA63.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 5-2.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 [amino-[(4-cyanophenyl)methylsulfanyl]methylidene]-ethylazanium bromide?
The IUPAC name of [amino-[(4-cyanophenyl)methylsulfanyl]methylidene]-ethylazanium bromide (CID 134891558) is [amino-[(4-cyanophenyl)methylsulfanyl]methylidene]-ethylazanium bromide.
What is the SMILES notation for [amino-[(4-cyanophenyl)methylsulfanyl]methylidene]-ethylazanium bromide?
The canonical SMILES for [amino-[(4-cyanophenyl)methylsulfanyl]methylidene]-ethylazanium bromide is CC/[NH+]=C(\N)SCc1ccc(C#N)cc1.[Br-].
What is the InChIKey of [amino-[(4-cyanophenyl)methylsulfanyl]methylidene]-ethylazanium bromide?
The InChIKey is RAHHHSMWCCMBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S.BrH/c1-2-14-11(13)15-8-10-5-3-9(7-12)4-6-10;/h3-6H,2,8H2,1H3,(H2,13,14);1H.
What are the key properties of [amino-[(4-cyanophenyl)methylsulfanyl]methylidene]-ethylazanium bromide?
[amino-[(4-cyanophenyl)methylsulfanyl]methylidene]-ethylazanium bromide has a molecular weight of 300.23 g/mol, XLogP of -2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[(4-cyanophenyl)methylsulfanyl]methylidene]-ethylazanium bromide is sourced from PubChem (CID 134891558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).