(2-amino-4-phenyl-1,3-thiazol-5-yl) thiocyanate

C10H7N3S2 — CID 687958

IUPAC(2-amino-4-phenyl-1,3-thiazol-5-yl) thiocyanate
SMILESN#CSc1sc(N)nc1-c1ccccc1
InChIInChI=1S/C10H7N3S2/c11-6-14-9-8(13-10(12)15-9)7-4-2-1-3-5-7/h1-5H,(H2,12,13)
InChIKeyCJCHWMSOLYDGOM-UHFFFAOYSA-N
MW233.32 g/mol
LogP2.97
Rot. Bonds2

About (2-amino-4-phenyl-1,3-thiazol-5-yl) thiocyanate

(2-amino-4-phenyl-1,3-thiazol-5-yl) thiocyanate (PubChem CID 687958) has the molecular formula C10H7N3S2 and a molecular weight of 233.32 g/mol. Its IUPAC name is (2-amino-4-phenyl-1,3-thiazol-5-yl) thiocyanate.

Molecular Properties

Compound Name(2-amino-4-phenyl-1,3-thiazol-5-yl) thiocyanate
PubChem CID687958
Molecular FormulaC10H7N3S2
Molecular Weight233.32 g/mol
Exact Mass233.01
IUPAC Name(2-amino-4-phenyl-1,3-thiazol-5-yl) thiocyanate
SMILESN#CSc1sc(N)nc1-c1ccccc1
InChIInChI=1S/C10H7N3S2/c11-6-14-9-8(13-10(12)15-9)7-4-2-1-3-5-7/h1-5H,(H2,12,13)
InChIKeyCJCHWMSOLYDGOM-UHFFFAOYSA-N
XLogP2.97
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-amino-4-phenyl-1,3-thiazol-5-yl) thiocyanate?
The IUPAC name of (2-amino-4-phenyl-1,3-thiazol-5-yl) thiocyanate (CID 687958) is (2-amino-4-phenyl-1,3-thiazol-5-yl) thiocyanate.
What is the SMILES notation for (2-amino-4-phenyl-1,3-thiazol-5-yl) thiocyanate?
The canonical SMILES for (2-amino-4-phenyl-1,3-thiazol-5-yl) thiocyanate is N#CSc1sc(N)nc1-c1ccccc1.
What is the InChIKey of (2-amino-4-phenyl-1,3-thiazol-5-yl) thiocyanate?
The InChIKey is CJCHWMSOLYDGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3S2/c11-6-14-9-8(13-10(12)15-9)7-4-2-1-3-5-7/h1-5H,(H2,12,13).
What are the key properties of (2-amino-4-phenyl-1,3-thiazol-5-yl) thiocyanate?
(2-amino-4-phenyl-1,3-thiazol-5-yl) thiocyanate has a molecular weight of 233.32 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-phenyl-1,3-thiazol-5-yl) thiocyanate is sourced from PubChem (CID 687958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).