thiocyanic acid;2,4,6-tris[(dimethylamino)methyl]phenol

C16H28N4OS — CID 87898895

IUPACthiocyanic acid;2,4,6-tris[(dimethylamino)methyl]phenol
SMILESCN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1.N#CS
InChIInChI=1S/C15H27N3O.CHNS/c1-16(2)9-12-7-13(10-17(3)4)15(19)14(8-12)11-18(5)6;2-1-3/h7-8,19H,9-11H2,1-6H3;3H
InChIKeyRWFBBYWWMVQRGR-UHFFFAOYSA-N
MW324.49 g/mol
LogP1.97
Rot. Bonds6

About thiocyanic acid;2,4,6-tris[(dimethylamino)methyl]phenol

thiocyanic acid;2,4,6-tris[(dimethylamino)methyl]phenol (PubChem CID 87898895) has the molecular formula C16H28N4OS and a molecular weight of 324.49 g/mol. Its IUPAC name is thiocyanic acid;2,4,6-tris[(dimethylamino)methyl]phenol.

Molecular Properties

Compound Namethiocyanic acid;2,4,6-tris[(dimethylamino)methyl]phenol
PubChem CID87898895
Molecular FormulaC16H28N4OS
Molecular Weight324.49 g/mol
Exact Mass324.20
IUPAC Namethiocyanic acid;2,4,6-tris[(dimethylamino)methyl]phenol
SMILESCN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1.N#CS
InChIInChI=1S/C15H27N3O.CHNS/c1-16(2)9-12-7-13(10-17(3)4)15(19)14(8-12)11-18(5)6;2-1-3/h7-8,19H,9-11H2,1-6H3;3H
InChIKeyRWFBBYWWMVQRGR-UHFFFAOYSA-N
XLogP1.97
TPSA53.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of thiocyanic acid;2,4,6-tris[(dimethylamino)methyl]phenol?
The IUPAC name of thiocyanic acid;2,4,6-tris[(dimethylamino)methyl]phenol (CID 87898895) is thiocyanic acid;2,4,6-tris[(dimethylamino)methyl]phenol.
What is the SMILES notation for thiocyanic acid;2,4,6-tris[(dimethylamino)methyl]phenol?
The canonical SMILES for thiocyanic acid;2,4,6-tris[(dimethylamino)methyl]phenol is CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1.N#CS.
What is the InChIKey of thiocyanic acid;2,4,6-tris[(dimethylamino)methyl]phenol?
The InChIKey is RWFBBYWWMVQRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O.CHNS/c1-16(2)9-12-7-13(10-17(3)4)15(19)14(8-12)11-18(5)6;2-1-3/h7-8,19H,9-11H2,1-6H3;3H.
What are the key properties of thiocyanic acid;2,4,6-tris[(dimethylamino)methyl]phenol?
thiocyanic acid;2,4,6-tris[(dimethylamino)methyl]phenol has a molecular weight of 324.49 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for thiocyanic acid;2,4,6-tris[(dimethylamino)methyl]phenol is sourced from PubChem (CID 87898895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).