cumene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene

C58H83N7S3 — CID 167582957

IUPACcumene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene
SMILESCC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1cccs1.CC(C)c1ccsn1.CC(C)c1cscn1.CC(C)c1ncccn1.CC(C)n1cccc1
InChIInChI=1S/C9H12.2C8H11N.C7H10N2.C7H11N.C7H10S.2C6H9NS/c1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-8-4-3-5-9-7;1-7(2)8-5-3-4-6-8;1-6(2)7-4-3-5-8-7;1-5(2)6-3-8-4-7-6;1-5(2)6-3-4-8-7-6/h3-8H,1-2H3;2*3-7H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;3-6H,1-2H3;2*3-5H,1-2H3
InChIKeyHKQPFOUHAJJDQQ-UHFFFAOYSA-N
MW974.55 g/mol
LogP18.29
Rot. Bonds8

About cumene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene

cumene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene (PubChem CID 167582957) has the molecular formula C58H83N7S3 and a molecular weight of 974.55 g/mol. Its IUPAC name is cumene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene.

Molecular Properties

Compound Namecumene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene
PubChem CID167582957
Molecular FormulaC58H83N7S3
Molecular Weight974.55 g/mol
Exact Mass973.59
IUPAC Namecumene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene
SMILESCC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1cccs1.CC(C)c1ccsn1.CC(C)c1cscn1.CC(C)c1ncccn1.CC(C)n1cccc1
InChIInChI=1S/C9H12.2C8H11N.C7H10N2.C7H11N.C7H10S.2C6H9NS/c1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-8-4-3-5-9-7;1-7(2)8-5-3-4-6-8;1-6(2)7-4-3-5-8-7;1-5(2)6-3-8-4-7-6;1-5(2)6-3-4-8-7-6/h3-8H,1-2H3;2*3-7H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;3-6H,1-2H3;2*3-5H,1-2H3
InChIKeyHKQPFOUHAJJDQQ-UHFFFAOYSA-N
XLogP18.29
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.55
LogP ≤ 518.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze cumene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene with MolForge

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Launch Full Analysis

Related Compounds

2-(1,4''-Bipiperidin-1''-yl)-6-(6-methylpyridin-3-yl)thiazolo[4,5-b]pyridine
CID 45482687
4-(4-Methyl-1-piperidinyl)-5-phenyl-2-(3-pyridinyl)thieno[2,3-d]pyrimidine
CID 2575882
3-(1-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-yl)piperidin-3-yl)-1-methyl-1H-pyrrolo[2,3-b]pyridine
CID 54582259
3-(1-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-yl)piperidin-3-yl)-1-ethyl-2-methyl-1H-pyrrolo[2,3-b]pyridine
CID 54586116
4-(3-Methylpiperidin-1-yl)-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine
CID 4834494
5-Methyl-2-(pyridin-2-ylmethylsulfanyl)-4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrimidine
CID 45167404
7-benzyl-N-methyl-N-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 70695779
4-Methyl-2-(4-phenylphenyl)-5-(2-pyridin-4-ylpyrimidin-4-yl)-1,3-thiazole
CID 145977271
4-Methyl-2-(4-phenylphenyl)-5-(2-pyridin-3-ylpyrimidin-4-yl)-1,3-thiazole
CID 145978648
5-Methyl-6-phenyl-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 25497396
5-(4-Fluorophenyl)-4-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 17395127
5-[2-(5-Fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-7-pyrimidin-2-ylthieno[2,3-c]pyridine
CID 123473230

Frequently Asked Questions

What is the IUPAC name of cumene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene?
The IUPAC name of cumene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene (CID 167582957) is cumene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene.
What is the SMILES notation for cumene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene?
The canonical SMILES for cumene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene is CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1cccs1.CC(C)c1ccsn1.CC(C)c1cscn1.CC(C)c1ncccn1.CC(C)n1cccc1.
What is the InChIKey of cumene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene?
The InChIKey is HKQPFOUHAJJDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.2C8H11N.C7H10N2.C7H11N.C7H10S.2C6H9NS/c1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-8-4-3-5-9-7;1-7(2)8-5-3-4-6-8;1-6(2)7-4-3-5-8-7;1-5(2)6-3-8-4-7-6;1-5(2)6-3-4-8-7-6/h3-8H,1-2H3;2*3-7H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;3-6H,1-2H3;2*3-5H,1-2H3.
What are the key properties of cumene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene?
cumene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene has a molecular weight of 974.55 g/mol, XLogP of 18.29, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene is sourced from PubChem (CID 167582957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).