[2-[4-(1-adamantyl)phenyl]-1,3-thiazol-4-yl]methyl thiocyanate

C21H22N2S2 — CID 162666888

IUPAC[2-[4-(1-adamantyl)phenyl]-1,3-thiazol-4-yl]methyl thiocyanate
SMILESN#CSCc1csc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)n1
InChIInChI=1S/C21H22N2S2/c22-13-24-11-19-12-25-20(23-19)17-1-3-18(4-2-17)21-8-14-5-15(9-21)7-16(6-14)10-21/h1-4,12,14-16H,5-11H2
InChIKeyBWAIMIIRLVMCMD-UHFFFAOYSA-N
MW366.56 g/mol
LogP5.99
Rot. Bonds4

About [2-[4-(1-adamantyl)phenyl]-1,3-thiazol-4-yl]methyl thiocyanate

[2-[4-(1-adamantyl)phenyl]-1,3-thiazol-4-yl]methyl thiocyanate (PubChem CID 162666888) has the molecular formula C21H22N2S2 and a molecular weight of 366.56 g/mol. Its IUPAC name is [2-[4-(1-adamantyl)phenyl]-1,3-thiazol-4-yl]methyl thiocyanate.

Molecular Properties

Compound Name[2-[4-(1-adamantyl)phenyl]-1,3-thiazol-4-yl]methyl thiocyanate
PubChem CID162666888
Molecular FormulaC21H22N2S2
Molecular Weight366.56 g/mol
Exact Mass366.12
IUPAC Name[2-[4-(1-adamantyl)phenyl]-1,3-thiazol-4-yl]methyl thiocyanate
SMILESN#CSCc1csc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)n1
InChIInChI=1S/C21H22N2S2/c22-13-24-11-19-12-25-20(23-19)17-1-3-18(4-2-17)21-8-14-5-15(9-21)7-16(6-14)10-21/h1-4,12,14-16H,5-11H2
InChIKeyBWAIMIIRLVMCMD-UHFFFAOYSA-N
XLogP5.99
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.56
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-(1-adamantyl)phenyl]-1,3-thiazol-4-yl]methyl thiocyanate?
The IUPAC name of [2-[4-(1-adamantyl)phenyl]-1,3-thiazol-4-yl]methyl thiocyanate (CID 162666888) is [2-[4-(1-adamantyl)phenyl]-1,3-thiazol-4-yl]methyl thiocyanate.
What is the SMILES notation for [2-[4-(1-adamantyl)phenyl]-1,3-thiazol-4-yl]methyl thiocyanate?
The canonical SMILES for [2-[4-(1-adamantyl)phenyl]-1,3-thiazol-4-yl]methyl thiocyanate is N#CSCc1csc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)n1.
What is the InChIKey of [2-[4-(1-adamantyl)phenyl]-1,3-thiazol-4-yl]methyl thiocyanate?
The InChIKey is BWAIMIIRLVMCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2S2/c22-13-24-11-19-12-25-20(23-19)17-1-3-18(4-2-17)21-8-14-5-15(9-21)7-16(6-14)10-21/h1-4,12,14-16H,5-11H2.
What are the key properties of [2-[4-(1-adamantyl)phenyl]-1,3-thiazol-4-yl]methyl thiocyanate?
[2-[4-(1-adamantyl)phenyl]-1,3-thiazol-4-yl]methyl thiocyanate has a molecular weight of 366.56 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(1-adamantyl)phenyl]-1,3-thiazol-4-yl]methyl thiocyanate is sourced from PubChem (CID 162666888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).