1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)pyrazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;methane

C63H103N5S2 — CID 167536311

IUPAC1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)pyrazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;methane
SMILESC.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)s1.CC(C)c1cnc(C(C)C)s1.CC(C)c1cnn(C(C)C)c1
InChIInChI=1S/C12H18.2C11H17N.C10H16S.C9H16N2.C9H15NS.CH4/c1-9(2)11-5-7-12(8-6-11)10(3)4;2*1-8(2)10-5-6-11(9(3)4)12-7-10;1-7(2)9-5-6-10(11-9)8(3)4;1-7(2)9-5-10-11(6-9)8(3)4;1-6(2)8-5-10-9(11-8)7(3)4;/h5-10H,1-4H3;2*5-9H,1-4H3;2*5-8H,1-4H3;5-7H,1-4H3;1H4
InChIKeyAPLYXVUXAXHXPT-UHFFFAOYSA-N
MW994.69 g/mol
LogP21.20
Rot. Bonds12

About 1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)pyrazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;methane

1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)pyrazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;methane (PubChem CID 167536311) has the molecular formula C63H103N5S2 and a molecular weight of 994.69 g/mol. Its IUPAC name is 1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)pyrazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;methane.

Molecular Properties

Compound Name1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)pyrazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;methane
PubChem CID167536311
Molecular FormulaC63H103N5S2
Molecular Weight994.69 g/mol
Exact Mass993.77
IUPAC Name1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)pyrazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;methane
SMILESC.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)s1.CC(C)c1cnc(C(C)C)s1.CC(C)c1cnn(C(C)C)c1
InChIInChI=1S/C12H18.2C11H17N.C10H16S.C9H16N2.C9H15NS.CH4/c1-9(2)11-5-7-12(8-6-11)10(3)4;2*1-8(2)10-5-6-11(9(3)4)12-7-10;1-7(2)9-5-6-10(11-9)8(3)4;1-7(2)9-5-10-11(6-9)8(3)4;1-6(2)8-5-10-9(11-8)7(3)4;/h5-10H,1-4H3;2*5-9H,1-4H3;2*5-8H,1-4H3;5-7H,1-4H3;1H4
InChIKeyAPLYXVUXAXHXPT-UHFFFAOYSA-N
XLogP21.20
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.69
LogP ≤ 521.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)pyrazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;methane with MolForge

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Related Compounds

5-[1-[(4-Methylphenyl)methyl]-3-pyrazolyl]-2-phenylthiazole
CID 1476741
5-(1-benzyl-1H-pyrazol-3-yl)-2-phenyl-1,3-thiazole
CID 1476747
1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-pyridin-4-ylpiperazine
CID 16190348
US9790203, Example 17
CID 76283385
US20230339900, Example 145
CID 162760955
2,4-dimethyl-5-[5-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1H-pyrazol-3-yl]-1,3-thiazole
CID 132941094
4-Methyl-2-(4-methylphenyl)-5-[4-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-1,3-thiazole
CID 155523034
5-(1-Methylpyrazol-4-yl)-3-pyridin-4-ylthieno[3,2-b]pyridine
CID 171934755
5-(1-Methylpyrazol-3-yl)-3-pyridin-4-ylthieno[3,2-b]pyridine
CID 171934756
4-Methyl-2-(pyridin-3-yl)-5-(6-((4-(trifluoromethyl)benzyl)thio)pyridazin-3-yl)thiazole
CID 16840664
5-(6-((3-Fluorobenzyl)thio)pyridazin-3-yl)-4-methyl-2-(pyridin-3-yl)thiazole
CID 16916875
N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-[3-(1,3-thiazol-4-yl)phenyl]piperidin-4-amine
CID 46987680

Frequently Asked Questions

What is the IUPAC name of 1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)pyrazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;methane?
The IUPAC name of 1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)pyrazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;methane (CID 167536311) is 1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)pyrazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;methane.
What is the SMILES notation for 1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)pyrazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;methane?
The canonical SMILES for 1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)pyrazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;methane is C.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)s1.CC(C)c1cnc(C(C)C)s1.CC(C)c1cnn(C(C)C)c1.
What is the InChIKey of 1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)pyrazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;methane?
The InChIKey is APLYXVUXAXHXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.2C11H17N.C10H16S.C9H16N2.C9H15NS.CH4/c1-9(2)11-5-7-12(8-6-11)10(3)4;2*1-8(2)10-5-6-11(9(3)4)12-7-10;1-7(2)9-5-6-10(11-9)8(3)4;1-7(2)9-5-10-11(6-9)8(3)4;1-6(2)8-5-10-9(11-8)7(3)4;/h5-10H,1-4H3;2*5-9H,1-4H3;2*5-8H,1-4H3;5-7H,1-4H3;1H4.
What are the key properties of 1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)pyrazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;methane?
1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)pyrazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;methane has a molecular weight of 994.69 g/mol, XLogP of 21.20, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)pyrazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;methane is sourced from PubChem (CID 167536311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).