[4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate

C16H12N6OS2 — CID 1044213

IUPAC[4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)CSc2nnnn2-c2ccccc2)cc1
InChIInChI=1S/C16H12N6OS2/c17-11-25-14-8-6-12(7-9-14)18-15(23)10-24-16-19-20-21-22(16)13-4-2-1-3-5-13/h1-9H,10H2,(H,18,23)
InChIKeyAYZBNBYSEWKRTR-UHFFFAOYSA-N
MW368.45 g/mol
LogP2.97
Rot. Bonds6

About [4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate

[4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate (PubChem CID 1044213) has the molecular formula C16H12N6OS2 and a molecular weight of 368.45 g/mol. Its IUPAC name is [4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate
PubChem CID1044213
Molecular FormulaC16H12N6OS2
Molecular Weight368.45 g/mol
Exact Mass368.05
IUPAC Name[4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)CSc2nnnn2-c2ccccc2)cc1
InChIInChI=1S/C16H12N6OS2/c17-11-25-14-8-6-12(7-9-14)18-15(23)10-24-16-19-20-21-22(16)13-4-2-1-3-5-13/h1-9H,10H2,(H,18,23)
InChIKeyAYZBNBYSEWKRTR-UHFFFAOYSA-N
XLogP2.97
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 [4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate (CID 1044213) is [4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate is N#CSc1ccc(NC(=O)CSc2nnnn2-c2ccccc2)cc1.
What is the InChIKey of [4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate?
The InChIKey is AYZBNBYSEWKRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6OS2/c17-11-25-14-8-6-12(7-9-14)18-15(23)10-24-16-19-20-21-22(16)13-4-2-1-3-5-13/h1-9H,10H2,(H,18,23).
What are the key properties of [4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate?
[4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate has a molecular weight of 368.45 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 1044213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).