cumene;propan-2-ylcyclohexane;propan-2-ylcyclopentane;4-propan-2-yloxane;3-propan-2-yloxolane;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole

C111H176N14O2S3 — CID 159851902

IUPACcumene;propan-2-ylcyclohexane;propan-2-ylcyclopentane;4-propan-2-yloxane;3-propan-2-yloxolane;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole
SMILESCC(C)C1CCCC1.CC(C)C1CCCCC1.CC(C)C1CCOC1.CC(C)C1CCOCC1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)c1cccnn1.CC(C)c1ccncn1.CC(C)c1cnccn1.CC(C)c1cncnc1.CC(C)c1cncs1.CC(C)c1cscn1.CC(C)c1ncccn1.CC(C)c1nccs1
InChIInChI=1S/C9H18.2C9H12.C8H11N.C8H16O.C8H16.5C7H10N2.C7H14O.3C6H9NS/c3*1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-7(2)8-3-5-9-6-4-8;1-7(2)8-5-3-4-6-8;1-6(2)7-3-8-5-9-4-7;1-6(2)7-5-8-3-4-9-7;1-6(2)7-3-4-8-5-9-7;1-6(2)7-8-4-3-5-9-7;1-6(2)7-4-3-5-8-9-7;1-6(2)7-3-4-8-5-7;1-5(2)6-3-8-4-7-6;1-5(2)6-3-7-4-8-6;1-5(2)6-7-3-4-8-6/h8-9H,3-7H2,1-2H3;2*3-8H,1-2H3;3-7H,1-2H3;7-8H,3-6H2,1-2H3;7-8H,3-6H2,1-2H3;5*3-6H,1-2H3;6-7H,3-5H2,1-2H3;3*3-5H,1-2H3
InChIKeyNQATUEZFNSEMEW-UHFFFAOYSA-N
MW1834.93 g/mol
LogP32.43
Rot. Bonds15

About cumene;propan-2-ylcyclohexane;propan-2-ylcyclopentane;4-propan-2-yloxane;3-propan-2-yloxolane;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole

cumene;propan-2-ylcyclohexane;propan-2-ylcyclopentane;4-propan-2-yloxane;3-propan-2-yloxolane;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole (PubChem CID 159851902) has the molecular formula C111H176N14O2S3 and a molecular weight of 1834.93 g/mol. Its IUPAC name is cumene;propan-2-ylcyclohexane;propan-2-ylcyclopentane;4-propan-2-yloxane;3-propan-2-yloxolane;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Namecumene;propan-2-ylcyclohexane;propan-2-ylcyclopentane;4-propan-2-yloxane;3-propan-2-yloxolane;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole
PubChem CID159851902
Molecular FormulaC111H176N14O2S3
Molecular Weight1834.93 g/mol
Exact Mass1833.33
IUPAC Namecumene;propan-2-ylcyclohexane;propan-2-ylcyclopentane;4-propan-2-yloxane;3-propan-2-yloxolane;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole
SMILESCC(C)C1CCCC1.CC(C)C1CCCCC1.CC(C)C1CCOC1.CC(C)C1CCOCC1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)c1cccnn1.CC(C)c1ccncn1.CC(C)c1cnccn1.CC(C)c1cncnc1.CC(C)c1cncs1.CC(C)c1cscn1.CC(C)c1ncccn1.CC(C)c1nccs1
InChIInChI=1S/C9H18.2C9H12.C8H11N.C8H16O.C8H16.5C7H10N2.C7H14O.3C6H9NS/c3*1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-7(2)8-3-5-9-6-4-8;1-7(2)8-5-3-4-6-8;1-6(2)7-3-8-5-9-4-7;1-6(2)7-5-8-3-4-9-7;1-6(2)7-3-4-8-5-9-7;1-6(2)7-8-4-3-5-9-7;1-6(2)7-4-3-5-8-9-7;1-6(2)7-3-4-8-5-7;1-5(2)6-3-8-4-7-6;1-5(2)6-3-7-4-8-6;1-5(2)6-7-3-4-8-6/h8-9H,3-7H2,1-2H3;2*3-8H,1-2H3;3-7H,1-2H3;7-8H,3-6H2,1-2H3;7-8H,3-6H2,1-2H3;5*3-6H,1-2H3;6-7H,3-5H2,1-2H3;3*3-5H,1-2H3
InChIKeyNQATUEZFNSEMEW-UHFFFAOYSA-N
XLogP32.43
TPSA198.92 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001834.93
LogP ≤ 532.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze cumene;propan-2-ylcyclohexane;propan-2-ylcyclopentane;4-propan-2-yloxane;3-propan-2-yloxolane;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole with MolForge

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Related Compounds

Methane;2-methyl-5-propan-2-yl-1,3-thiazole;5-methyl-2-propan-2-yl-1,3-thiazole;1-(oxan-4-yl)-6-propan-2-ylpyridazin-1-ium;2-piperidin-1-yl-4-propan-2-ylpyridine;2-piperidin-1-yl-5-propan-2-ylpyridine;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole
CID 158050333
N-cyclopropyl-N-methyl-1-propan-2-ylpiperidin-4-amine;2-cyclopropyl-6-(2-methylpropyl)pyridine;4-cyclopropyl-2-(2-methylpropyl)triazole;3,3-difluoro-1-(2-methylpropyl)piperidine;N,N-dimethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine;4,5-dimethyl-1-(2-methylpropyl)triazole;N,N-dimethyl-1-propan-2-ylpyrrolidin-3-amine;N-ethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine;4-(3-methylbutyl)-N-propan-2-yl-1,3-thiazol-2-amine;2-(3-methylbutyl)pyridine;5-(3-methylbutyl)-1,3-thiazole;2-(3-methylbutyl)triazole;2-methyl-6-(2-methylpropyl)pyridine;2-methyl-4-(2-methylpropyl)triazole;4-methyl-2-(2-methylpropyl)triazole;4-(2-methylpropyl)morpholine;2-(2-methylpropyl)pyrazine;2-(2-methylpropyl)pyridine;2-(2-methylpropyl)pyrimidine;1-(2-methylpropyl)triazole;2-(2-methylpropyl)triazole
CID 158126927
2,4-Dimethyl-6-propan-2-ylpyridine;3-ethyl-1-methylpyrazole;5-fluoro-2-propan-2-ylpyridine;methane;2-(oxan-4-yl)-4-propan-2-ylpyridine;2-piperidin-1-yl-6-propan-2-ylpyridine;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-6-(trifluoromethyl)pyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine
CID 159421158
2-(3H-furan-3-id-2-yl)pyrimidine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;5-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(5-methyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)pyridine;2-[5-(2,3,4,5-tetrafluorophenyl)pyrazol-1-id-3-yl]pyridine;2-(3H-thiophen-3-id-2-yl)pyrimidine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine
CID 159442323
2-[3-[5-[4-[2-(4-Pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-2-yl]pyrimidin-2-yl]pyridazin-4-yl]-4-(1,3-thiazol-4-yl)-1,3-thiazole
CID 123502105
2-[1-Piperidin-1-yl-2-pyrazin-2-yl-2-pyridazin-3-yl-3-pyridin-2-yl-3-pyrimidin-2-yl-4-(1,3-thiazolidin-2-yl)piperidin-4-yl]-1,3-thiazole
CID 141123565
2-[2-[[3-[[3-Amino-4-(2-methylpyrazol-3-yl)-6-(1,5-naphthyridin-3-yl)-7,7a-dihydrothieno[2,3-b]pyridin-2-yl]sulfinyl]cyclobutyl]methoxy]ethylsulfinyl]-4-(1,3-dimethylpyrazol-4-yl)-6-imidazo[1,2-a]pyrimidin-6-ylthieno[2,3-b]pyridin-3-amine
CID 153597076
2-[3-[2-[3-Amino-4-(1,3-dimethylpyrazol-4-yl)-6-imidazo[1,2-a]pyrimidin-6-ylthieno[2,3-b]pyridin-2-yl]sulfinylethoxymethyl]cyclobutyl]sulfinyl-4-(2-methylpyrazol-3-yl)-6-(1,5-naphthyridin-3-yl)thieno[2,3-b]pyridin-3-amine
CID 156837724
bis(4,5-dimethyl-1,3-thiazole);ethane;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole)
CID 157075524
ethane;1H-imidazole;methane;1-methylimidazole;2-methylpyrazine;bis(1-methylpyrazole);3-methylpyridazine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;1H-pyrrole;1,3-thiazole;thiophene
CID 157090702
Cumene;ethylbenzene;2-ethyl-5-methyl-1,3,4-thiadiazole;2-ethyl-1,3,4-thiadiazole;3-ethyl-1,2,5-thiadiazole;2-(2-methylpropoxy)pyrimidine;2-(2-methylpropylsulfanyl)pyrimidine;methylsulfanylmethane;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;propane;bis(pyridine);bis(pyrimidine);bis(1,3-thiazole)
CID 157122711
1,3-Dimethyl-5-(2-methylpropyl)pyrazole;1,5-dimethyl-4-(2-methylpropyl)pyrazole;6-(2-methylpropyl)imidazo[2,1-b][1,3]thiazole;4-(2-methylpropyl)oxane;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole
CID 157127281

Frequently Asked Questions

What is the IUPAC name of cumene;propan-2-ylcyclohexane;propan-2-ylcyclopentane;4-propan-2-yloxane;3-propan-2-yloxolane;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole?
The IUPAC name of cumene;propan-2-ylcyclohexane;propan-2-ylcyclopentane;4-propan-2-yloxane;3-propan-2-yloxolane;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole (CID 159851902) is cumene;propan-2-ylcyclohexane;propan-2-ylcyclopentane;4-propan-2-yloxane;3-propan-2-yloxolane;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole.
What is the SMILES notation for cumene;propan-2-ylcyclohexane;propan-2-ylcyclopentane;4-propan-2-yloxane;3-propan-2-yloxolane;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole?
The canonical SMILES for cumene;propan-2-ylcyclohexane;propan-2-ylcyclopentane;4-propan-2-yloxane;3-propan-2-yloxolane;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole is CC(C)C1CCCC1.CC(C)C1CCCCC1.CC(C)C1CCOC1.CC(C)C1CCOCC1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)c1cccnn1.CC(C)c1ccncn1.CC(C)c1cnccn1.CC(C)c1cncnc1.CC(C)c1cncs1.CC(C)c1cscn1.CC(C)c1ncccn1.CC(C)c1nccs1.
What is the InChIKey of cumene;propan-2-ylcyclohexane;propan-2-ylcyclopentane;4-propan-2-yloxane;3-propan-2-yloxolane;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole?
The InChIKey is NQATUEZFNSEMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18.2C9H12.C8H11N.C8H16O.C8H16.5C7H10N2.C7H14O.3C6H9NS/c3*1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-7(2)8-3-5-9-6-4-8;1-7(2)8-5-3-4-6-8;1-6(2)7-3-8-5-9-4-7;1-6(2)7-5-8-3-4-9-7;1-6(2)7-3-4-8-5-9-7;1-6(2)7-8-4-3-5-9-7;1-6(2)7-4-3-5-8-9-7;1-6(2)7-3-4-8-5-7;1-5(2)6-3-8-4-7-6;1-5(2)6-3-7-4-8-6;1-5(2)6-7-3-4-8-6/h8-9H,3-7H2,1-2H3;2*3-8H,1-2H3;3-7H,1-2H3;7-8H,3-6H2,1-2H3;7-8H,3-6H2,1-2H3;5*3-6H,1-2H3;6-7H,3-5H2,1-2H3;3*3-5H,1-2H3.
What are the key properties of cumene;propan-2-ylcyclohexane;propan-2-ylcyclopentane;4-propan-2-yloxane;3-propan-2-yloxolane;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole?
cumene;propan-2-ylcyclohexane;propan-2-ylcyclopentane;4-propan-2-yloxane;3-propan-2-yloxolane;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole has a molecular weight of 1834.93 g/mol, XLogP of 32.43, 15 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;propan-2-ylcyclohexane;propan-2-ylcyclopentane;4-propan-2-yloxane;3-propan-2-yloxolane;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 159851902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).