[4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]phenyl] thiocyanate

C16H12N4S2 — CID 82028286

IUPAC[4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]phenyl] thiocyanate
SMILESN#CSc1ccc(Nc2nc(-c3cccc(N)c3)cs2)cc1
InChIInChI=1S/C16H12N4S2/c17-10-22-14-6-4-13(5-7-14)19-16-20-15(9-21-16)11-2-1-3-12(18)8-11/h1-9H,18H2,(H,19,20)
InChIKeyXTIMFIRJMBRBNP-UHFFFAOYSA-N
MW324.43 g/mol
LogP4.71
Rot. Bonds4

About [4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]phenyl] thiocyanate

[4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]phenyl] thiocyanate (PubChem CID 82028286) has the molecular formula C16H12N4S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is [4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]phenyl] thiocyanate
PubChem CID82028286
Molecular FormulaC16H12N4S2
Molecular Weight324.43 g/mol
Exact Mass324.05
IUPAC Name[4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]phenyl] thiocyanate
SMILESN#CSc1ccc(Nc2nc(-c3cccc(N)c3)cs2)cc1
InChIInChI=1S/C16H12N4S2/c17-10-22-14-6-4-13(5-7-14)19-16-20-15(9-21-16)11-2-1-3-12(18)8-11/h1-9H,18H2,(H,19,20)
InChIKeyXTIMFIRJMBRBNP-UHFFFAOYSA-N
XLogP4.71
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-[4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 82028259
S-[4-[[4-amino-5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]phenyl]thiohydroxylamine
CID 142032034
[4-(3-aminophenyl)-1,3-thiazol-2-yl]urea
CID 43551246
4-(3-chlorophenyl)-N-(4-chlorophenyl)-1,3-thiazol-2-amine
CID 53338312
4-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine
CID 25101049
4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine bromide
CID 53346790
4-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine
CID 1075886
4-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]amino]phenol
CID 118708820
3-N-(4-bromo-1,3-thiazol-2-yl)benzene-1,3-diamine
CID 79398738
N-(4-methylphenyl)-4-(4-phenylphenyl)-1,3-thiazol-2-amine
CID 2255838
4-(4-aminophenyl)-N-(4-tert-butylphenyl)-1,3-thiazol-2-amine
CID 82028311
N-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 28861460

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]phenyl] thiocyanate (CID 82028286) is [4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]phenyl] thiocyanate is N#CSc1ccc(Nc2nc(-c3cccc(N)c3)cs2)cc1.
What is the InChIKey of [4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]phenyl] thiocyanate?
The InChIKey is XTIMFIRJMBRBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4S2/c17-10-22-14-6-4-13(5-7-14)19-16-20-15(9-21-16)11-2-1-3-12(18)8-11/h1-9H,18H2,(H,19,20).
What are the key properties of [4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]phenyl] thiocyanate?
[4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]phenyl] thiocyanate has a molecular weight of 324.43 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]phenyl] thiocyanate is sourced from PubChem (CID 82028286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).