(9-benzyl-1,2,3,4,4a,9a-hexahydrocarbazol-1-yl) thiocyanate

C20H20N2S — CID 73164123

IUPAC(9-benzyl-1,2,3,4,4a,9a-hexahydrocarbazol-1-yl) thiocyanate
SMILESN#CSC1CCCC2c3ccccc3N(Cc3ccccc3)C12
InChIInChI=1S/C20H20N2S/c21-14-23-19-12-6-10-17-16-9-4-5-11-18(16)22(20(17)19)13-15-7-2-1-3-8-15/h1-5,7-9,11,17,19-20H,6,10,12-13H2
InChIKeyOGVBYEOIZMECAL-UHFFFAOYSA-N
MW320.46 g/mol
LogP4.93
Rot. Bonds3

About (9-benzyl-1,2,3,4,4a,9a-hexahydrocarbazol-1-yl) thiocyanate

(9-benzyl-1,2,3,4,4a,9a-hexahydrocarbazol-1-yl) thiocyanate (PubChem CID 73164123) has the molecular formula C20H20N2S and a molecular weight of 320.46 g/mol. Its IUPAC name is (9-benzyl-1,2,3,4,4a,9a-hexahydrocarbazol-1-yl) thiocyanate.

Molecular Properties

Compound Name(9-benzyl-1,2,3,4,4a,9a-hexahydrocarbazol-1-yl) thiocyanate
PubChem CID73164123
Molecular FormulaC20H20N2S
Molecular Weight320.46 g/mol
Exact Mass320.13
IUPAC Name(9-benzyl-1,2,3,4,4a,9a-hexahydrocarbazol-1-yl) thiocyanate
SMILESN#CSC1CCCC2c3ccccc3N(Cc3ccccc3)C12
InChIInChI=1S/C20H20N2S/c21-14-23-19-12-6-10-17-16-9-4-5-11-18(16)22(20(17)19)13-15-7-2-1-3-8-15/h1-5,7-9,11,17,19-20H,6,10,12-13H2
InChIKeyOGVBYEOIZMECAL-UHFFFAOYSA-N
XLogP4.93
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (9-benzyl-1,2,3,4,4a,9a-hexahydrocarbazol-1-yl) thiocyanate?
The IUPAC name of (9-benzyl-1,2,3,4,4a,9a-hexahydrocarbazol-1-yl) thiocyanate (CID 73164123) is (9-benzyl-1,2,3,4,4a,9a-hexahydrocarbazol-1-yl) thiocyanate.
What is the SMILES notation for (9-benzyl-1,2,3,4,4a,9a-hexahydrocarbazol-1-yl) thiocyanate?
The canonical SMILES for (9-benzyl-1,2,3,4,4a,9a-hexahydrocarbazol-1-yl) thiocyanate is N#CSC1CCCC2c3ccccc3N(Cc3ccccc3)C12.
What is the InChIKey of (9-benzyl-1,2,3,4,4a,9a-hexahydrocarbazol-1-yl) thiocyanate?
The InChIKey is OGVBYEOIZMECAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2S/c21-14-23-19-12-6-10-17-16-9-4-5-11-18(16)22(20(17)19)13-15-7-2-1-3-8-15/h1-5,7-9,11,17,19-20H,6,10,12-13H2.
What are the key properties of (9-benzyl-1,2,3,4,4a,9a-hexahydrocarbazol-1-yl) thiocyanate?
(9-benzyl-1,2,3,4,4a,9a-hexahydrocarbazol-1-yl) thiocyanate has a molecular weight of 320.46 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-1,2,3,4,4a,9a-hexahydrocarbazol-1-yl) thiocyanate is sourced from PubChem (CID 73164123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).