3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylthieno[3,2-d]pyrimidine

C76H88N6O3S2 — CID 159618228

IUPAC3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylthieno[3,2-d]pyrimidine
SMILESCC(C)C1CCc2ccccc21.CC(C)c1ccc2c(c1)OCO2.CC(C)c1cccc2ccccc12.CC(C)c1nc2ccccc2s1.CC(C)c1nccc2ccccc12.CC(C)c1ncnc2ccsc12.CC(C)n1c(=O)[nH]c2ccccc21
InChIInChI=1S/C13H14.C12H13N.C12H16.C10H12N2O.C10H11NS.C10H12O2.C9H10N2S/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-9(2)12-11-6-4-3-5-10(11)7-8-13-12;1-9(2)11-8-7-10-5-3-4-6-12(10)11;1-7(2)12-9-6-4-3-5-8(9)11-10(12)13;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-6(2)8-9-7(3-4-12-9)10-5-11-8/h3-10H,1-2H3;3-9H,1-2H3;3-6,9,11H,7-8H2,1-2H3;3-7H,1-2H3,(H,11,13);3-7H,1-2H3;3-5,7H,6H2,1-2H3;3-6H,1-2H3
InChIKeyMNOFBCLTWUGRFG-UHFFFAOYSA-N
MW1197.71 g/mol
LogP21.38
Rot. Bonds7

About 3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylthieno[3,2-d]pyrimidine

3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylthieno[3,2-d]pyrimidine (PubChem CID 159618228) has the molecular formula C76H88N6O3S2 and a molecular weight of 1197.71 g/mol. Its IUPAC name is 3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylthieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylthieno[3,2-d]pyrimidine
PubChem CID159618228
Molecular FormulaC76H88N6O3S2
Molecular Weight1197.71 g/mol
Exact Mass1196.64
IUPAC Name3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylthieno[3,2-d]pyrimidine
SMILESCC(C)C1CCc2ccccc21.CC(C)c1ccc2c(c1)OCO2.CC(C)c1cccc2ccccc12.CC(C)c1nc2ccccc2s1.CC(C)c1nccc2ccccc12.CC(C)c1ncnc2ccsc12.CC(C)n1c(=O)[nH]c2ccccc21
InChIInChI=1S/C13H14.C12H13N.C12H16.C10H12N2O.C10H11NS.C10H12O2.C9H10N2S/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-9(2)12-11-6-4-3-5-10(11)7-8-13-12;1-9(2)11-8-7-10-5-3-4-6-12(10)11;1-7(2)12-9-6-4-3-5-8(9)11-10(12)13;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-6(2)8-9-7(3-4-12-9)10-5-11-8/h3-10H,1-2H3;3-9H,1-2H3;3-6,9,11H,7-8H2,1-2H3;3-7H,1-2H3,(H,11,13);3-7H,1-2H3;3-5,7H,6H2,1-2H3;3-6H,1-2H3
InChIKeyMNOFBCLTWUGRFG-UHFFFAOYSA-N
XLogP21.38
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001197.71
LogP ≤ 521.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylthieno[3,2-d]pyrimidine with MolForge

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Launch Full Analysis

Related Compounds

methane;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;1-propan-2-yl-3H-indol-2-one;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylthieno[3,2-d]pyrimidine
CID 157455398
3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-c]pyridazine
CID 157537197
6-(1,3-benzodioxol-5-yl)-N-(2,2-dimethylpropyl)quinazolin-4-amine;6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinazolin-4-amine;6-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 157576622
ethane;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indene;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;3-methylquinoline;3-methyl-1H-quinolin-2-one
CID 157671941
benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;2,4-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;methane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline
CID 157823094
methane;3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-d]pyrimidine
CID 157830930
Benzene;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole
CID 158039853
5-Tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-1-benzothiophene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butylquinoline;2-tert-butylthiophene
CID 158647295
ethane;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indole;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one;3-methyl-1H-quinolin-2-one
CID 158878004
ethane;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indene;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one;3-methyl-1H-quinolin-2-one
CID 159093407
benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole
CID 159150350
1,4-di(propan-2-yl)benzene;4,7-di(propan-2-yl)-1H-benzimidazole;4,7-di(propan-2-yl)-1,3-benzodioxole;4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;4,7-di(propan-2-yl)-2,3-dihydro-1H-indene;1,4-di(propan-2-yl)naphthalene;2,5-di(propan-2-yl)pyridine;3,6-di(propan-2-yl)-1H-pyridin-2-one;5,8-di(propan-2-yl)-1,2,3,4-tetrahydronaphthalene;4,7-di(propan-2-yl)-[1,2]thiazolo[4,3-c]pyridine;4,7-di(propan-2-yl)-[1,3]thiazolo[5,4-c]pyridine;bis(2-methylpropane);5-propan-2-yl-2,3-dihydro-1H-indene;6-propan-2-yl-1,2,3,4-tetrahydronaphthalene
CID 159158777

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylthieno[3,2-d]pyrimidine?
The IUPAC name of 3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylthieno[3,2-d]pyrimidine (CID 159618228) is 3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylthieno[3,2-d]pyrimidine.
What is the SMILES notation for 3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylthieno[3,2-d]pyrimidine?
The canonical SMILES for 3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylthieno[3,2-d]pyrimidine is CC(C)C1CCc2ccccc21.CC(C)c1ccc2c(c1)OCO2.CC(C)c1cccc2ccccc12.CC(C)c1nc2ccccc2s1.CC(C)c1nccc2ccccc12.CC(C)c1ncnc2ccsc12.CC(C)n1c(=O)[nH]c2ccccc21.
What is the InChIKey of 3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylthieno[3,2-d]pyrimidine?
The InChIKey is MNOFBCLTWUGRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14.C12H13N.C12H16.C10H12N2O.C10H11NS.C10H12O2.C9H10N2S/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-9(2)12-11-6-4-3-5-10(11)7-8-13-12;1-9(2)11-8-7-10-5-3-4-6-12(10)11;1-7(2)12-9-6-4-3-5-8(9)11-10(12)13;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-6(2)8-9-7(3-4-12-9)10-5-11-8/h3-10H,1-2H3;3-9H,1-2H3;3-6,9,11H,7-8H2,1-2H3;3-7H,1-2H3,(H,11,13);3-7H,1-2H3;3-5,7H,6H2,1-2H3;3-6H,1-2H3.
What are the key properties of 3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylthieno[3,2-d]pyrimidine?
3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylthieno[3,2-d]pyrimidine has a molecular weight of 1197.71 g/mol, XLogP of 21.38, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylthieno[3,2-d]pyrimidine is sourced from PubChem (CID 159618228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).