(4-amino-3-bromophenyl) thiocyanate

C7H5BrN2S — CID 3812421

IUPAC(4-amino-3-bromophenyl) thiocyanate
SMILESN#CSc1ccc(N)c(Br)c1
InChIInChI=1S/C7H5BrN2S/c8-6-3-5(11-4-9)1-2-7(6)10/h1-3H,10H2
InChIKeyUUQUVDNHTRZTCV-UHFFFAOYSA-N
MW229.10 g/mol
LogP2.60
Rot. Bonds1

About (4-amino-3-bromophenyl) thiocyanate

(4-amino-3-bromophenyl) thiocyanate (PubChem CID 3812421) has the molecular formula C7H5BrN2S and a molecular weight of 229.10 g/mol. Its IUPAC name is (4-amino-3-bromophenyl) thiocyanate.

Molecular Properties

Compound Name(4-amino-3-bromophenyl) thiocyanate
PubChem CID3812421
Molecular FormulaC7H5BrN2S
Molecular Weight229.10 g/mol
Exact Mass227.94
IUPAC Name(4-amino-3-bromophenyl) thiocyanate
SMILESN#CSc1ccc(N)c(Br)c1
InChIInChI=1S/C7H5BrN2S/c8-6-3-5(11-4-9)1-2-7(6)10/h1-3H,10H2
InChIKeyUUQUVDNHTRZTCV-UHFFFAOYSA-N
XLogP2.60
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.10
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[(4-Aminophenyl)sulfanyl]formonitrile
CID 76336
4-Amino-3-bromobenzene-1-sulfonamide
CID 3526523
4-Amino-3-bromobenzene-1-sulfonyl fluoride
CID 18930966
2-Bromo-4-(pentafluorosulfanyl)aniline
CID 12992038
2-Bromo-4-methanesulfonylaniline
CID 20134402
3-Bromo-4-(methylsulfanyl)aniline
CID 61712476
2-Bromo-5-fluoro-4-thiocyanatoaniline
CID 46739314
2-Bromo-4-(trifluoromethanesulfonyl)aniline
CID 53424367
4-[(4-Bromophenyl)sulfanyl]aniline hydrochloride
CID 16241923
3-Brom-4-amino-thiophenol
CID 21278623
2-Bromo-4-[(trifluoromethyl)thio]aniline
CID 19261626
3-Bromo-5-(trifluoromethylsulfanyl)benzene-1,2-diamine
CID 22076197

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-bromophenyl) thiocyanate?
The IUPAC name of (4-amino-3-bromophenyl) thiocyanate (CID 3812421) is (4-amino-3-bromophenyl) thiocyanate.
What is the SMILES notation for (4-amino-3-bromophenyl) thiocyanate?
The canonical SMILES for (4-amino-3-bromophenyl) thiocyanate is N#CSc1ccc(N)c(Br)c1.
What is the InChIKey of (4-amino-3-bromophenyl) thiocyanate?
The InChIKey is UUQUVDNHTRZTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2S/c8-6-3-5(11-4-9)1-2-7(6)10/h1-3H,10H2.
What are the key properties of (4-amino-3-bromophenyl) thiocyanate?
(4-amino-3-bromophenyl) thiocyanate has a molecular weight of 229.10 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-bromophenyl) thiocyanate is sourced from PubChem (CID 3812421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).