5-(2-tert-butyl-4-sulfanylidene-1H-pyrimidin-6-yl)pyridine-3-carbonitrile

C14H14N4S — CID 106520091

IUPAC5-(2-tert-butyl-4-sulfanylidene-1H-pyrimidin-6-yl)pyridine-3-carbonitrile
SMILESCC(C)(C)c1nc(=S)cc(-c2cncc(C#N)c2)[nH]1
InChIInChI=1S/C14H14N4S/c1-14(2,3)13-17-11(5-12(19)18-13)10-4-9(6-15)7-16-8-10/h4-5,7-8H,1-3H3,(H,17,18,19)
InChIKeyQAIIATOLIYMEFC-UHFFFAOYSA-N
MW270.36 g/mol
LogP3.37
Rot. Bonds1

About 5-(2-tert-butyl-4-sulfanylidene-1H-pyrimidin-6-yl)pyridine-3-carbonitrile

5-(2-tert-butyl-4-sulfanylidene-1H-pyrimidin-6-yl)pyridine-3-carbonitrile (PubChem CID 106520091) has the molecular formula C14H14N4S and a molecular weight of 270.36 g/mol. Its IUPAC name is 5-(2-tert-butyl-4-sulfanylidene-1H-pyrimidin-6-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(2-tert-butyl-4-sulfanylidene-1H-pyrimidin-6-yl)pyridine-3-carbonitrile
PubChem CID106520091
Molecular FormulaC14H14N4S
Molecular Weight270.36 g/mol
Exact Mass270.09
IUPAC Name5-(2-tert-butyl-4-sulfanylidene-1H-pyrimidin-6-yl)pyridine-3-carbonitrile
SMILESCC(C)(C)c1nc(=S)cc(-c2cncc(C#N)c2)[nH]1
InChIInChI=1S/C14H14N4S/c1-14(2,3)13-17-11(5-12(19)18-13)10-4-9(6-15)7-16-8-10/h4-5,7-8H,1-3H3,(H,17,18,19)
InChIKeyQAIIATOLIYMEFC-UHFFFAOYSA-N
XLogP3.37
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-6-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione
CID 106516354
2-methyl-6-(5-methyl-3-pyridinyl)-1H-pyrimidine-4-thione
CID 106520464
5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile
CID 106520036
6-(5-propan-2-yloxy-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 106776980
3-(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzonitrile
CID 106514412
5-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile
CID 136802883
2-tert-butyl-6-quinolin-6-yl-1H-pyrimidine-4-thione
CID 106519638
5-(2,5-dimethyl-6-oxo-1H-pyrimidin-4-yl)pyridine-3-carbonitrile
CID 136769726
6-(5-methoxy-3-pyridinyl)-2-methyl-1H-pyrimidine-4-thione
CID 106520596
2-tert-butyl-6-(2,6-difluoro-3-methylphenyl)-1H-pyrimidine-4-thione
CID 106520877
2-tert-butyl-6-(3-methylthiophen-2-yl)-1H-pyrimidine-4-thione
CID 106519138
2-tert-butyl-5-methyl-6-(5-methyl-3-pyridinyl)-1H-pyrimidine-4-thione
CID 106520450

Frequently Asked Questions

What is the IUPAC name of 5-(2-tert-butyl-4-sulfanylidene-1H-pyrimidin-6-yl)pyridine-3-carbonitrile?
The IUPAC name of 5-(2-tert-butyl-4-sulfanylidene-1H-pyrimidin-6-yl)pyridine-3-carbonitrile (CID 106520091) is 5-(2-tert-butyl-4-sulfanylidene-1H-pyrimidin-6-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-(2-tert-butyl-4-sulfanylidene-1H-pyrimidin-6-yl)pyridine-3-carbonitrile?
The canonical SMILES for 5-(2-tert-butyl-4-sulfanylidene-1H-pyrimidin-6-yl)pyridine-3-carbonitrile is CC(C)(C)c1nc(=S)cc(-c2cncc(C#N)c2)[nH]1.
What is the InChIKey of 5-(2-tert-butyl-4-sulfanylidene-1H-pyrimidin-6-yl)pyridine-3-carbonitrile?
The InChIKey is QAIIATOLIYMEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S/c1-14(2,3)13-17-11(5-12(19)18-13)10-4-9(6-15)7-16-8-10/h4-5,7-8H,1-3H3,(H,17,18,19).
What are the key properties of 5-(2-tert-butyl-4-sulfanylidene-1H-pyrimidin-6-yl)pyridine-3-carbonitrile?
5-(2-tert-butyl-4-sulfanylidene-1H-pyrimidin-6-yl)pyridine-3-carbonitrile has a molecular weight of 270.36 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-tert-butyl-4-sulfanylidene-1H-pyrimidin-6-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 106520091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).