4-(3-tert-butylphenyl)sulfanylpyrimidine

C14H16N2S — CID 165347184

IUPAC4-(3-tert-butylphenyl)sulfanylpyrimidine
SMILESCC(C)(C)c1cccc(Sc2ccncn2)c1
InChIInChI=1S/C14H16N2S/c1-14(2,3)11-5-4-6-12(9-11)17-13-7-8-15-10-16-13/h4-10H,1-3H3
InChIKeyVCTAZWQLDVIIRZ-UHFFFAOYSA-N
MW244.36 g/mol
LogP3.93
Rot. Bonds2

About 4-(3-tert-butylphenyl)sulfanylpyrimidine

4-(3-tert-butylphenyl)sulfanylpyrimidine (PubChem CID 165347184) has the molecular formula C14H16N2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 4-(3-tert-butylphenyl)sulfanylpyrimidine.

Molecular Properties

Compound Name4-(3-tert-butylphenyl)sulfanylpyrimidine
PubChem CID165347184
Molecular FormulaC14H16N2S
Molecular Weight244.36 g/mol
Exact Mass244.10
IUPAC Name4-(3-tert-butylphenyl)sulfanylpyrimidine
SMILESCC(C)(C)c1cccc(Sc2ccncn2)c1
InChIInChI=1S/C14H16N2S/c1-14(2,3)11-5-4-6-12(9-11)17-13-7-8-15-10-16-13/h4-10H,1-3H3
InChIKeyVCTAZWQLDVIIRZ-UHFFFAOYSA-N
XLogP3.93
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butylphenyl)sulfanylpyrimidine?
The IUPAC name of 4-(3-tert-butylphenyl)sulfanylpyrimidine (CID 165347184) is 4-(3-tert-butylphenyl)sulfanylpyrimidine.
What is the SMILES notation for 4-(3-tert-butylphenyl)sulfanylpyrimidine?
The canonical SMILES for 4-(3-tert-butylphenyl)sulfanylpyrimidine is CC(C)(C)c1cccc(Sc2ccncn2)c1.
What is the InChIKey of 4-(3-tert-butylphenyl)sulfanylpyrimidine?
The InChIKey is VCTAZWQLDVIIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S/c1-14(2,3)11-5-4-6-12(9-11)17-13-7-8-15-10-16-13/h4-10H,1-3H3.
What are the key properties of 4-(3-tert-butylphenyl)sulfanylpyrimidine?
4-(3-tert-butylphenyl)sulfanylpyrimidine has a molecular weight of 244.36 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butylphenyl)sulfanylpyrimidine is sourced from PubChem (CID 165347184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).