(12-phosphanyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl) thiocyanate

C15H13N2PS — CID 142255706

IUPAC(12-phosphanyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl) thiocyanate
SMILESN#CSC1c2cnccc2CCc2c(P)cccc21
InChIInChI=1S/C15H13N2PS/c16-9-19-15-12-2-1-3-14(18)11(12)5-4-10-6-7-17-8-13(10)15/h1-3,6-8,15H,4-5,18H2
InChIKeyKDARWZAHDKSPLP-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.98
Rot. Bonds1

About (12-phosphanyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl) thiocyanate

(12-phosphanyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl) thiocyanate (PubChem CID 142255706) has the molecular formula C15H13N2PS and a molecular weight of 284.32 g/mol. Its IUPAC name is (12-phosphanyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl) thiocyanate.

Molecular Properties

Compound Name(12-phosphanyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl) thiocyanate
PubChem CID142255706
Molecular FormulaC15H13N2PS
Molecular Weight284.32 g/mol
Exact Mass284.05
IUPAC Name(12-phosphanyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl) thiocyanate
SMILESN#CSC1c2cnccc2CCc2c(P)cccc21
InChIInChI=1S/C15H13N2PS/c16-9-19-15-12-2-1-3-14(18)11(12)5-4-10-6-7-17-8-13(10)15/h1-3,6-8,15H,4-5,18H2
InChIKeyKDARWZAHDKSPLP-UHFFFAOYSA-N
XLogP2.98
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Phenylpyridine
CID 13651
3-Phenylpyridine
CID 13886
4-(3-Phenylpropyl)pyridine
CID 74937
4-Benzylpyridine
CID 16458
3-Phenyl-4-propylpyridine
CID 104638
3-Benzylpyridine
CID 12112
3-(1H-Inden-2-yl)pyridine
CID 6540046
3-(3,4-Dihydronaphthalen-2-yl)pyridine
CID 6540047
4-(2-(Phenylthio)ethyl)pyridine
CID 88779
4-(2-(Benzylthio)ethyl)pyridine
CID 210230
4-(4-Phenylbutyl)pyridine
CID 225010
4-(2-Phenylethyl)pyridine
CID 220846

Frequently Asked Questions

What is the IUPAC name of (12-phosphanyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl) thiocyanate?
The IUPAC name of (12-phosphanyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl) thiocyanate (CID 142255706) is (12-phosphanyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl) thiocyanate.
What is the SMILES notation for (12-phosphanyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl) thiocyanate?
The canonical SMILES for (12-phosphanyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl) thiocyanate is N#CSC1c2cnccc2CCc2c(P)cccc21.
What is the InChIKey of (12-phosphanyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl) thiocyanate?
The InChIKey is KDARWZAHDKSPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N2PS/c16-9-19-15-12-2-1-3-14(18)11(12)5-4-10-6-7-17-8-13(10)15/h1-3,6-8,15H,4-5,18H2.
What are the key properties of (12-phosphanyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl) thiocyanate?
(12-phosphanyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl) thiocyanate has a molecular weight of 284.32 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12-phosphanyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl) thiocyanate is sourced from PubChem (CID 142255706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).