4-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole

C14H15N3S2 — CID 16663134

IUPAC4-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole
SMILESCc1nc(C#Cc2cnc(SC(C)(C)C)nc2)cs1
InChIInChI=1S/C14H15N3S2/c1-10-17-12(9-18-10)6-5-11-7-15-13(16-8-11)19-14(2,3)4/h7-9H,1-4H3
InChIKeyLAWCQFPGGKXTET-UHFFFAOYSA-N
MW289.43 g/mol
LogP3.53
Rot. Bonds1

About 4-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole

4-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole (PubChem CID 16663134) has the molecular formula C14H15N3S2 and a molecular weight of 289.43 g/mol. Its IUPAC name is 4-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole
PubChem CID16663134
Molecular FormulaC14H15N3S2
Molecular Weight289.43 g/mol
Exact Mass289.07
IUPAC Name4-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole
SMILESCc1nc(C#Cc2cnc(SC(C)(C)C)nc2)cs1
InChIInChI=1S/C14H15N3S2/c1-10-17-12(9-18-10)6-5-11-7-15-13(16-8-11)19-14(2,3)4/h7-9H,1-4H3
InChIKeyLAWCQFPGGKXTET-UHFFFAOYSA-N
XLogP3.53
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole (CID 16663134) is 4-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole is Cc1nc(C#Cc2cnc(SC(C)(C)C)nc2)cs1.
What is the InChIKey of 4-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole?
The InChIKey is LAWCQFPGGKXTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S2/c1-10-17-12(9-18-10)6-5-11-7-15-13(16-8-11)19-14(2,3)4/h7-9H,1-4H3.
What are the key properties of 4-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole?
4-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole has a molecular weight of 289.43 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 16663134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).