dinaphthalen-1-ylmethyl thiocyanate

C22H15NS — CID 42603483

IUPACdinaphthalen-1-ylmethyl thiocyanate
SMILESN#CSC(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C22H15NS/c23-15-24-22(20-13-5-9-16-7-1-3-11-18(16)20)21-14-6-10-17-8-2-4-12-19(17)21/h1-14,22H
InChIKeyGDIISXWZAOZMLX-UHFFFAOYSA-N
MW325.44 g/mol
LogP6.30
Rot. Bonds3

About dinaphthalen-1-ylmethyl thiocyanate

dinaphthalen-1-ylmethyl thiocyanate (PubChem CID 42603483) has the molecular formula C22H15NS and a molecular weight of 325.44 g/mol. Its IUPAC name is dinaphthalen-1-ylmethyl thiocyanate.

Molecular Properties

Compound Namedinaphthalen-1-ylmethyl thiocyanate
PubChem CID42603483
Molecular FormulaC22H15NS
Molecular Weight325.44 g/mol
Exact Mass325.09
IUPAC Namedinaphthalen-1-ylmethyl thiocyanate
SMILESN#CSC(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C22H15NS/c23-15-24-22(20-13-5-9-16-7-1-3-11-18(16)20)21-14-6-10-17-8-2-4-12-19(17)21/h1-14,22H
InChIKeyGDIISXWZAOZMLX-UHFFFAOYSA-N
XLogP6.30
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.44
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze dinaphthalen-1-ylmethyl thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-naphthalen-1-ylbutanenitrile
CID 132595059
1-[(1R)-1-[[(1R)-1-naphthalen-1-ylethyl]disulfanyl]ethyl]naphthalene
CID 131854345
(2S)-3-hydroxy-2-naphthalen-1-ylpropanenitrile
CID 132595061
(1S,2S)-1,2-dinaphthalen-1-ylethane-1,2-diol
CID 10470897
2-[amino(naphthalen-1-yl)methyl]-3-methylbutanenitrile
CID 116946417
1-(2-methyl-1-naphthalen-1-ylpropyl)naphthalene
CID 174755343
ethane;methane;1-propan-2-ylnaphthalene
CID 160778548
CID 174906138
CID 174906138
(2S,3S)-3-hydroxy-2,3-dinaphthalen-1-ylpropanenitrile
CID 102509549
2-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylacetonitrile
CID 10496014
(2S,3R)-3-amino-2-methoxy-3-naphthalen-1-ylpropanenitrile
CID 124638636
butane;1-propan-2-ylnaphthalene
CID 157253186

Frequently Asked Questions

What is the IUPAC name of dinaphthalen-1-ylmethyl thiocyanate?
The IUPAC name of dinaphthalen-1-ylmethyl thiocyanate (CID 42603483) is dinaphthalen-1-ylmethyl thiocyanate.
What is the SMILES notation for dinaphthalen-1-ylmethyl thiocyanate?
The canonical SMILES for dinaphthalen-1-ylmethyl thiocyanate is N#CSC(c1cccc2ccccc12)c1cccc2ccccc12.
What is the InChIKey of dinaphthalen-1-ylmethyl thiocyanate?
The InChIKey is GDIISXWZAOZMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NS/c23-15-24-22(20-13-5-9-16-7-1-3-11-18(16)20)21-14-6-10-17-8-2-4-12-19(17)21/h1-14,22H.
What are the key properties of dinaphthalen-1-ylmethyl thiocyanate?
dinaphthalen-1-ylmethyl thiocyanate has a molecular weight of 325.44 g/mol, XLogP of 6.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dinaphthalen-1-ylmethyl thiocyanate is sourced from PubChem (CID 42603483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).