1,2-dimethyl-5-propan-2-ylpyrrole;methane;1-methyl-4-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;4-propan-2-ylaniline;2-propan-2-ylfuran;5-propan-2-yl-1,3-thiazole

C51H88N6OS — CID 157409228

IUPAC1,2-dimethyl-5-propan-2-ylpyrrole;methane;1-methyl-4-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;4-propan-2-ylaniline;2-propan-2-ylfuran;5-propan-2-yl-1,3-thiazole
SMILESC.C.C.C.CC(C)c1ccc(N)cc1.CC(C)c1ccco1.CC(C)c1cncs1.CC(C)c1cnn(C)c1.Cc1cc(C(C)C)ccn1.Cc1ccc(C(C)C)n1C
InChIInChI=1S/C9H15N.2C9H13N.C7H12N2.C7H10O.C6H9NS.4CH4/c1-7(2)9-6-5-8(3)10(9)4;1-7(2)9-4-5-10-8(3)6-9;1-7(2)8-3-5-9(10)6-4-8;1-6(2)7-4-8-9(3)5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-7-4-8-6;;;;/h5-7H,1-4H3;4-7H,1-3H3;3-7H,10H2,1-2H3;4-6H,1-3H3;3-6H,1-2H3;3-5H,1-2H3;4*1H4
InChIKeyBOBUIKKAJSJNNO-UHFFFAOYSA-N
MW833.37 g/mol
LogP16.12
Rot. Bonds6

About 1,2-dimethyl-5-propan-2-ylpyrrole;methane;1-methyl-4-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;4-propan-2-ylaniline;2-propan-2-ylfuran;5-propan-2-yl-1,3-thiazole

1,2-dimethyl-5-propan-2-ylpyrrole;methane;1-methyl-4-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;4-propan-2-ylaniline;2-propan-2-ylfuran;5-propan-2-yl-1,3-thiazole (PubChem CID 157409228) has the molecular formula C51H88N6OS and a molecular weight of 833.37 g/mol. Its IUPAC name is 1,2-dimethyl-5-propan-2-ylpyrrole;methane;1-methyl-4-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;4-propan-2-ylaniline;2-propan-2-ylfuran;5-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name1,2-dimethyl-5-propan-2-ylpyrrole;methane;1-methyl-4-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;4-propan-2-ylaniline;2-propan-2-ylfuran;5-propan-2-yl-1,3-thiazole
PubChem CID157409228
Molecular FormulaC51H88N6OS
Molecular Weight833.37 g/mol
Exact Mass832.67
IUPAC Name1,2-dimethyl-5-propan-2-ylpyrrole;methane;1-methyl-4-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;4-propan-2-ylaniline;2-propan-2-ylfuran;5-propan-2-yl-1,3-thiazole
SMILESC.C.C.C.CC(C)c1ccc(N)cc1.CC(C)c1ccco1.CC(C)c1cncs1.CC(C)c1cnn(C)c1.Cc1cc(C(C)C)ccn1.Cc1ccc(C(C)C)n1C
InChIInChI=1S/C9H15N.2C9H13N.C7H12N2.C7H10O.C6H9NS.4CH4/c1-7(2)9-6-5-8(3)10(9)4;1-7(2)9-4-5-10-8(3)6-9;1-7(2)8-3-5-9(10)6-4-8;1-6(2)7-4-8-9(3)5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-7-4-8-6;;;;/h5-7H,1-4H3;4-7H,1-3H3;3-7H,10H2,1-2H3;4-6H,1-3H3;3-6H,1-2H3;3-5H,1-2H3;4*1H4
InChIKeyBOBUIKKAJSJNNO-UHFFFAOYSA-N
XLogP16.12
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.37
LogP ≤ 516.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,2-dimethyl-5-propan-2-ylpyrrole;methane;1-methyl-4-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;4-propan-2-ylaniline;2-propan-2-ylfuran;5-propan-2-yl-1,3-thiazole with MolForge

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Launch Full Analysis

Related Compounds

1-methyl-4-propan-2-ylpyrazole;4-propan-2-ylpyridine
CID 163486860
[furan-2-yl-(2-methyl-4-pyridinyl)methyl]hydrazine
CID 106756549
(1R)-1-(furan-2-yl)-N-[1-(1,3-thiazol-5-yl)ethyl]ethanamine
CID 104865982
[3-(1-methylpyrazol-4-yl)-1-(2-methyl-4-pyridinyl)propyl]hydrazine
CID 106756746
cumene;ethane;methane;methoxyethane;propane;5-propan-2-yl-1,3-benzodioxole;bis(2-propan-2-ylfuran);2-propan-2-ylthiophene
CID 158988890
2-amino-N-[1-(furan-2-yl)ethyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 115289779
2-(furan-2-yl)-2-[1-(1,3-thiazol-5-yl)ethylamino]ethanol
CID 115725174
bis(2-methyl-4-propan-2-ylpyridine);2-propan-2-ylphenol
CID 161345551
(1-ethylpyrazol-4-yl)-(2-methyl-4-pyridinyl)methanamine
CID 106754993
3,5-dimethyl-4-propan-2-yl-4,5-dihydro-1,2-oxazole;1-methyl-4-propan-2-ylpyrazole;bis(2-propan-2-ylcyclopenta-1,3-diene);2-propan-2-yl-2,5-dihydro-1H-imidazole;2-propan-2-ylfuran;2-propan-2-yl-1,3-oxazole;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;4-propan-2-ylpyrimidine;2-propan-2-ylthiophene
CID 167679859
3-methyl-5-(5-propan-2-yl-2-pyridinyl)-1,2-oxazole
CID 176864957
(1-methylpyrazol-4-yl)-(4-methyl-2-pyridinyl)methanamine
CID 63839914

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-5-propan-2-ylpyrrole;methane;1-methyl-4-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;4-propan-2-ylaniline;2-propan-2-ylfuran;5-propan-2-yl-1,3-thiazole?
The IUPAC name of 1,2-dimethyl-5-propan-2-ylpyrrole;methane;1-methyl-4-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;4-propan-2-ylaniline;2-propan-2-ylfuran;5-propan-2-yl-1,3-thiazole (CID 157409228) is 1,2-dimethyl-5-propan-2-ylpyrrole;methane;1-methyl-4-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;4-propan-2-ylaniline;2-propan-2-ylfuran;5-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 1,2-dimethyl-5-propan-2-ylpyrrole;methane;1-methyl-4-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;4-propan-2-ylaniline;2-propan-2-ylfuran;5-propan-2-yl-1,3-thiazole?
The canonical SMILES for 1,2-dimethyl-5-propan-2-ylpyrrole;methane;1-methyl-4-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;4-propan-2-ylaniline;2-propan-2-ylfuran;5-propan-2-yl-1,3-thiazole is C.C.C.C.CC(C)c1ccc(N)cc1.CC(C)c1ccco1.CC(C)c1cncs1.CC(C)c1cnn(C)c1.Cc1cc(C(C)C)ccn1.Cc1ccc(C(C)C)n1C.
What is the InChIKey of 1,2-dimethyl-5-propan-2-ylpyrrole;methane;1-methyl-4-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;4-propan-2-ylaniline;2-propan-2-ylfuran;5-propan-2-yl-1,3-thiazole?
The InChIKey is BOBUIKKAJSJNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N.2C9H13N.C7H12N2.C7H10O.C6H9NS.4CH4/c1-7(2)9-6-5-8(3)10(9)4;1-7(2)9-4-5-10-8(3)6-9;1-7(2)8-3-5-9(10)6-4-8;1-6(2)7-4-8-9(3)5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-7-4-8-6;;;;/h5-7H,1-4H3;4-7H,1-3H3;3-7H,10H2,1-2H3;4-6H,1-3H3;3-6H,1-2H3;3-5H,1-2H3;4*1H4.
What are the key properties of 1,2-dimethyl-5-propan-2-ylpyrrole;methane;1-methyl-4-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;4-propan-2-ylaniline;2-propan-2-ylfuran;5-propan-2-yl-1,3-thiazole?
1,2-dimethyl-5-propan-2-ylpyrrole;methane;1-methyl-4-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;4-propan-2-ylaniline;2-propan-2-ylfuran;5-propan-2-yl-1,3-thiazole has a molecular weight of 833.37 g/mol, XLogP of 16.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-5-propan-2-ylpyrrole;methane;1-methyl-4-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;4-propan-2-ylaniline;2-propan-2-ylfuran;5-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 157409228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).