tert-butylbenzene;3-tert-butylpyridine;5-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole

C41H61N5S2 — CID 159539942

IUPACtert-butylbenzene;3-tert-butylpyridine;5-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole
SMILESCC(C)(C)c1ccccc1.CC(C)(C)c1cccnc1.CC(C)(C)c1cncnc1.CC(C)(C)c1cncs1.CC(C)(C)c1nccs1
InChIInChI=1S/C10H14.C9H13N.C8H12N2.2C7H11NS/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-5-4-6-10-7-8;1-8(2,3)7-4-9-6-10-5-7;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-8-4-5-9-6/h4-8H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;2*4-5H,1-3H3
InChIKeyMEBMFKBEUXEYIE-UHFFFAOYSA-N
MW688.11 g/mol
LogP12.02
Rot. Bonds

About tert-butylbenzene;3-tert-butylpyridine;5-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole

tert-butylbenzene;3-tert-butylpyridine;5-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole (PubChem CID 159539942) has the molecular formula C41H61N5S2 and a molecular weight of 688.11 g/mol. Its IUPAC name is tert-butylbenzene;3-tert-butylpyridine;5-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole.

Molecular Properties

Compound Nametert-butylbenzene;3-tert-butylpyridine;5-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole
PubChem CID159539942
Molecular FormulaC41H61N5S2
Molecular Weight688.11 g/mol
Exact Mass687.44
IUPAC Nametert-butylbenzene;3-tert-butylpyridine;5-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole
SMILESCC(C)(C)c1ccccc1.CC(C)(C)c1cccnc1.CC(C)(C)c1cncnc1.CC(C)(C)c1cncs1.CC(C)(C)c1nccs1
InChIInChI=1S/C10H14.C9H13N.C8H12N2.2C7H11NS/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-5-4-6-10-7-8;1-8(2,3)7-4-9-6-10-5-7;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-8-4-5-9-6/h4-8H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;2*4-5H,1-3H3
InChIKeyMEBMFKBEUXEYIE-UHFFFAOYSA-N
XLogP12.02
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.11
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

({4-[2-(Methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)[2-(1,3-thiazol-2-yl)ethyl]amine
CID 24971388
4-(4-Methyl-1-piperidinyl)-5-phenyl-2-(3-pyridinyl)thieno[2,3-d]pyrimidine
CID 2575882
4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(2-pyridin-4-ylethyl)-5-thiophen-3-ylpyrimidin-2-amine
CID 44522219
4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(pyridin-4-ylmethyl)-5-thiophen-3-ylpyrimidin-2-amine
CID 44522311
4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(pyridin-2-ylmethyl)-5-thiophen-3-ylpyrimidin-2-amine
CID 44522312
4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(2-pyrazin-2-ylethyl)-5-thiophen-3-ylpyrimidin-2-amine
CID 44522316
2-(2-Piperidin-1-yl-5-thiophen-3-ylpyrimidin-4-yl)-1,3-thiazole
CID 44522323
N-(pyridin-4-ylmethyl)-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine
CID 44522324
N-pyridin-4-yl-4-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]-1,3-thiazol-2-amine;hydrobromide
CID 44533896
4-(4-Fluorophenyl)-2-(1-methylpyrrolidin-3-yl)-5-pyrimidin-4-yl-1,3-thiazole
CID 145992139
N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-4-methyl-1,3-thiazol-2-amine
CID 155569467
5-(2-Phenylpyrimidin-5-yl)-2-pyridin-3-yl-1,3-thiazole
CID 162675287

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;3-tert-butylpyridine;5-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole?
The IUPAC name of tert-butylbenzene;3-tert-butylpyridine;5-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole (CID 159539942) is tert-butylbenzene;3-tert-butylpyridine;5-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole.
What is the SMILES notation for tert-butylbenzene;3-tert-butylpyridine;5-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole?
The canonical SMILES for tert-butylbenzene;3-tert-butylpyridine;5-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole is CC(C)(C)c1ccccc1.CC(C)(C)c1cccnc1.CC(C)(C)c1cncnc1.CC(C)(C)c1cncs1.CC(C)(C)c1nccs1.
What is the InChIKey of tert-butylbenzene;3-tert-butylpyridine;5-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole?
The InChIKey is MEBMFKBEUXEYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C9H13N.C8H12N2.2C7H11NS/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-5-4-6-10-7-8;1-8(2,3)7-4-9-6-10-5-7;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-8-4-5-9-6/h4-8H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;2*4-5H,1-3H3.
What are the key properties of tert-butylbenzene;3-tert-butylpyridine;5-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole?
tert-butylbenzene;3-tert-butylpyridine;5-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole has a molecular weight of 688.11 g/mol, XLogP of 12.02, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;3-tert-butylpyridine;5-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole is sourced from PubChem (CID 159539942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).