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

C4H3N3S2 — CID 3109677

IUPAC(2-amino-1,3-thiazol-5-yl) thiocyanate
SMILESN#CSc1cnc(N)s1
InChIInChI=1S/C4H3N3S2/c5-2-8-3-1-7-4(6)9-3/h1H,(H2,6,7)
InChIKeyHUMARXMRTXDPPK-UHFFFAOYSA-N
MW157.22 g/mol
LogP1.30
Rot. Bonds1

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

(2-amino-1,3-thiazol-5-yl) thiocyanate (PubChem CID 3109677) has the molecular formula C4H3N3S2 and a molecular weight of 157.22 g/mol. Its IUPAC name is (2-amino-1,3-thiazol-5-yl) thiocyanate.

Molecular Properties

Compound Name(2-amino-1,3-thiazol-5-yl) thiocyanate
PubChem CID3109677
Molecular FormulaC4H3N3S2
Molecular Weight157.22 g/mol
Exact Mass156.98
IUPAC Name(2-amino-1,3-thiazol-5-yl) thiocyanate
SMILESN#CSc1cnc(N)s1
InChIInChI=1S/C4H3N3S2/c5-2-8-3-1-7-4(6)9-3/h1H,(H2,6,7)
InChIKeyHUMARXMRTXDPPK-UHFFFAOYSA-N
XLogP1.30
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.22
LogP ≤ 51.30
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-1,3-thiazol-5-yl) thiocyanate?
The IUPAC name of (2-amino-1,3-thiazol-5-yl) thiocyanate (CID 3109677) is (2-amino-1,3-thiazol-5-yl) thiocyanate.
What is the SMILES notation for (2-amino-1,3-thiazol-5-yl) thiocyanate?
The canonical SMILES for (2-amino-1,3-thiazol-5-yl) thiocyanate is N#CSc1cnc(N)s1.
What is the InChIKey of (2-amino-1,3-thiazol-5-yl) thiocyanate?
The InChIKey is HUMARXMRTXDPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N3S2/c5-2-8-3-1-7-4(6)9-3/h1H,(H2,6,7).
What are the key properties of (2-amino-1,3-thiazol-5-yl) thiocyanate?
(2-amino-1,3-thiazol-5-yl) thiocyanate has a molecular weight of 157.22 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1,3-thiazol-5-yl) thiocyanate is sourced from PubChem (CID 3109677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).