2-(10-isothiocyanatodecyl)pyrimidine

C15H23N3S — CID 118524787

IUPAC2-(10-isothiocyanatodecyl)pyrimidine
SMILESS=C=NCCCCCCCCCCc1ncccn1
InChIInChI=1S/C15H23N3S/c19-14-16-11-8-6-4-2-1-3-5-7-10-15-17-12-9-13-18-15/h9,12-13H,1-8,10-11H2
InChIKeyDKIPPGSPODVVLJ-UHFFFAOYSA-N
MW277.44 g/mol
LogP4.24
Rot. Bonds11

About 2-(10-isothiocyanatodecyl)pyrimidine

2-(10-isothiocyanatodecyl)pyrimidine (PubChem CID 118524787) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 2-(10-isothiocyanatodecyl)pyrimidine.

Molecular Properties

Compound Name2-(10-isothiocyanatodecyl)pyrimidine
PubChem CID118524787
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name2-(10-isothiocyanatodecyl)pyrimidine
SMILESS=C=NCCCCCCCCCCc1ncccn1
InChIInChI=1S/C15H23N3S/c19-14-16-11-8-6-4-2-1-3-5-7-10-15-17-12-9-13-18-15/h9,12-13H,1-8,10-11H2
InChIKeyDKIPPGSPODVVLJ-UHFFFAOYSA-N
XLogP4.24
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(10-isothiocyanatodecyl)pyrimidine?
The IUPAC name of 2-(10-isothiocyanatodecyl)pyrimidine (CID 118524787) is 2-(10-isothiocyanatodecyl)pyrimidine.
What is the SMILES notation for 2-(10-isothiocyanatodecyl)pyrimidine?
The canonical SMILES for 2-(10-isothiocyanatodecyl)pyrimidine is S=C=NCCCCCCCCCCc1ncccn1.
What is the InChIKey of 2-(10-isothiocyanatodecyl)pyrimidine?
The InChIKey is DKIPPGSPODVVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c19-14-16-11-8-6-4-2-1-3-5-7-10-15-17-12-9-13-18-15/h9,12-13H,1-8,10-11H2.
What are the key properties of 2-(10-isothiocyanatodecyl)pyrimidine?
2-(10-isothiocyanatodecyl)pyrimidine has a molecular weight of 277.44 g/mol, XLogP of 4.24, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-isothiocyanatodecyl)pyrimidine is sourced from PubChem (CID 118524787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).