2-(4-butylphenyl)-4-methyl-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazole

C19H21N3S2 — CID 135370748

IUPAC2-(4-butylphenyl)-4-methyl-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazole
SMILESCCCCc1ccc(-c2nc(C)c(-c3ccnc(SC)n3)s2)cc1
InChIInChI=1S/C19H21N3S2/c1-4-5-6-14-7-9-15(10-8-14)18-21-13(2)17(24-18)16-11-12-20-19(22-16)23-3/h7-12H,4-6H2,1-3H3
InChIKeyUCTUTCQDWKPNEO-UHFFFAOYSA-N
MW355.53 g/mol
LogP5.64
Rot. Bonds6

About 2-(4-butylphenyl)-4-methyl-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazole

2-(4-butylphenyl)-4-methyl-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazole (PubChem CID 135370748) has the molecular formula C19H21N3S2 and a molecular weight of 355.53 g/mol. Its IUPAC name is 2-(4-butylphenyl)-4-methyl-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-(4-butylphenyl)-4-methyl-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazole
PubChem CID135370748
Molecular FormulaC19H21N3S2
Molecular Weight355.53 g/mol
Exact Mass355.12
IUPAC Name2-(4-butylphenyl)-4-methyl-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazole
SMILESCCCCc1ccc(-c2nc(C)c(-c3ccnc(SC)n3)s2)cc1
InChIInChI=1S/C19H21N3S2/c1-4-5-6-14-7-9-15(10-8-14)18-21-13(2)17(24-18)16-11-12-20-19(22-16)23-3/h7-12H,4-6H2,1-3H3
InChIKeyUCTUTCQDWKPNEO-UHFFFAOYSA-N
XLogP5.64
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.53
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Aminothiazole 6
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Aminothiazole 8
CID 5329390

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenyl)-4-methyl-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazole?
The IUPAC name of 2-(4-butylphenyl)-4-methyl-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazole (CID 135370748) is 2-(4-butylphenyl)-4-methyl-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazole.
What is the SMILES notation for 2-(4-butylphenyl)-4-methyl-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazole?
The canonical SMILES for 2-(4-butylphenyl)-4-methyl-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazole is CCCCc1ccc(-c2nc(C)c(-c3ccnc(SC)n3)s2)cc1.
What is the InChIKey of 2-(4-butylphenyl)-4-methyl-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazole?
The InChIKey is UCTUTCQDWKPNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S2/c1-4-5-6-14-7-9-15(10-8-14)18-21-13(2)17(24-18)16-11-12-20-19(22-16)23-3/h7-12H,4-6H2,1-3H3.
What are the key properties of 2-(4-butylphenyl)-4-methyl-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazole?
2-(4-butylphenyl)-4-methyl-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazole has a molecular weight of 355.53 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)-4-methyl-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazole is sourced from PubChem (CID 135370748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).