[amino-[(3-cyanophenyl)methylsulfanyl]methylidene]azanium bromide

C9H10BrN3S — CID 2803477

IUPAC[amino-[(3-cyanophenyl)methylsulfanyl]methylidene]azanium bromide
SMILESN#Cc1cccc(CSC(N)=[NH2+])c1.[Br-]
InChIInChI=1S/C9H9N3S.BrH/c10-5-7-2-1-3-8(4-7)6-13-9(11)12;/h1-4H,6H2,(H3,11,12);1H
InChIKeyTZOJZGIPTRDMOT-UHFFFAOYSA-N
MW272.17 g/mol
LogP-3.13
Rot. Bonds2

About [amino-[(3-cyanophenyl)methylsulfanyl]methylidene]azanium bromide

[amino-[(3-cyanophenyl)methylsulfanyl]methylidene]azanium bromide (PubChem CID 2803477) has the molecular formula C9H10BrN3S and a molecular weight of 272.17 g/mol. Its IUPAC name is [amino-[(3-cyanophenyl)methylsulfanyl]methylidene]azanium bromide.

Molecular Properties

Compound Name[amino-[(3-cyanophenyl)methylsulfanyl]methylidene]azanium bromide
PubChem CID2803477
Molecular FormulaC9H10BrN3S
Molecular Weight272.17 g/mol
Exact Mass270.98
IUPAC Name[amino-[(3-cyanophenyl)methylsulfanyl]methylidene]azanium bromide
SMILESN#Cc1cccc(CSC(N)=[NH2+])c1.[Br-]
InChIInChI=1S/C9H9N3S.BrH/c10-5-7-2-1-3-8(4-7)6-13-9(11)12;/h1-4H,6H2,(H3,11,12);1H
InChIKeyTZOJZGIPTRDMOT-UHFFFAOYSA-N
XLogP-3.13
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 5-3.13
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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Related Compounds

3-(disulfanylmethyl)benzonitrile
CID 129166878
3-[amino(dideuterio)methyl]benzonitrile
CID 175940436
3-[2-(4-aminophenoxy)ethylsulfanylmethyl]benzonitrile
CID 82182994
3-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 24697197
3-(2-hydroxyethyl)benzonitrile
CID 14926727
2-[[5-[(3-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 33342216
3-[(4-propan-2-ylphenyl)methylsulfanylmethyl]benzonitrile
CID 82178012
3-(phosphanylmethyl)benzonitrile
CID 143041927
3-(3-aminobutylsulfanylmethyl)benzonitrile
CID 66233503
3-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]benzonitrile
CID 61360205
3-(3-oxobutan-2-ylsulfanylmethyl)benzonitrile
CID 82178335
propyl 2-[(3-cyanophenyl)methylsulfanyl]acetate
CID 82177663

Frequently Asked Questions

What is the IUPAC name of [amino-[(3-cyanophenyl)methylsulfanyl]methylidene]azanium bromide?
The IUPAC name of [amino-[(3-cyanophenyl)methylsulfanyl]methylidene]azanium bromide (CID 2803477) is [amino-[(3-cyanophenyl)methylsulfanyl]methylidene]azanium bromide.
What is the SMILES notation for [amino-[(3-cyanophenyl)methylsulfanyl]methylidene]azanium bromide?
The canonical SMILES for [amino-[(3-cyanophenyl)methylsulfanyl]methylidene]azanium bromide is N#Cc1cccc(CSC(N)=[NH2+])c1.[Br-].
What is the InChIKey of [amino-[(3-cyanophenyl)methylsulfanyl]methylidene]azanium bromide?
The InChIKey is TZOJZGIPTRDMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S.BrH/c10-5-7-2-1-3-8(4-7)6-13-9(11)12;/h1-4H,6H2,(H3,11,12);1H.
What are the key properties of [amino-[(3-cyanophenyl)methylsulfanyl]methylidene]azanium bromide?
[amino-[(3-cyanophenyl)methylsulfanyl]methylidene]azanium bromide has a molecular weight of 272.17 g/mol, XLogP of -3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[(3-cyanophenyl)methylsulfanyl]methylidene]azanium bromide is sourced from PubChem (CID 2803477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).