but-2-yne;1,2-dimethyl-4,5-dihydroimidazole;N,N-dimethylethanimidamide;ethanimidamide;bis(N-ethyl-4,5-dihydro-1H-imidazol-2-amine);2-methyl-4,5-dihydro-1,3-oxazole;5-methyl-3,4-dihydro-2H-pyrrole;N'-methylethanimidamide;2-methylfuran;N-methylimidazolidin-2-imine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;1-piperidin-1-ylethanimine;prop-1-yne;1-pyrrolidin-1-ylethanimine;toluene

C101H169N27O2S3 — CID 157127796

About but-2-yne;1,2-dimethyl-4,5-dihydroimidazole;N,N-dimethylethanimidamide;ethanimidamide;bis(N-ethyl-4,5-dihydro-1H-imidazol-2-amine);2-methyl-4,5-dihydro-1,3-oxazole;5-methyl-3,4-dihydro-2H-pyrrole;N'-methylethanimidamide;2-methylfuran;N-methylimidazolidin-2-imine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;1-piperidin-1-ylethanimine;prop-1-yne;1-pyrrolidin-1-ylethanimine;toluene

but-2-yne;1,2-dimethyl-4,5-dihydroimidazole;N,N-dimethylethanimidamide;ethanimidamide;bis(N-ethyl-4,5-dihydro-1H-imidazol-2-amine);2-methyl-4,5-dihydro-1,3-oxazole;5-methyl-3,4-dihydro-2H-pyrrole;N'-methylethanimidamide;2-methylfuran;N-methylimidazolidin-2-imine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;1-piperidin-1-ylethanimine;prop-1-yne;1-pyrrolidin-1-ylethanimine;toluene (PubChem CID 157127796) has the molecular formula C101H169N27O2S3 and a molecular weight of 1889.85 g/mol. Its IUPAC name is but-2-yne;1,2-dimethyl-4,5-dihydroimidazole;N,N-dimethylethanimidamide;ethanimidamide;bis(N-ethyl-4,5-dihydro-1H-imidazol-2-amine);2-methyl-4,5-dihydro-1,3-oxazole;5-methyl-3,4-dihydro-2H-pyrrole;N'-methylethanimidamide;2-methylfuran;N-methylimidazolidin-2-imine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;1-piperidin-1-ylethanimine;prop-1-yne;1-pyrrolidin-1-ylethanimine;toluene.

Molecular Properties

• Compound Name: but-2-yne;1,2-dimethyl-4,5-dihydroimidazole;N,N-dimethylethanimidamide;ethanimidamide;bis(N-ethyl-4,5-dihydro-1H-imidazol-2-amine);2-methyl-4,5-dihydro-1,3-oxazole;5-methyl-3,4-dihydro-2H-pyrrole;N'-methylethanimidamide;2-methylfuran;N-methylimidazolidin-2-imine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;1-piperidin-1-ylethanimine;prop-1-yne;1-pyrrolidin-1-ylethanimine;toluene
• PubChem CID: 157127796
• Molecular Formula: C101H169N27O2S3
• Molecular Weight: 1889.85 g/mol
• Exact Mass: 1888.31
• IUPAC Name: but-2-yne;1,2-dimethyl-4,5-dihydroimidazole;N,N-dimethylethanimidamide;ethanimidamide;bis(N-ethyl-4,5-dihydro-1H-imidazol-2-amine);2-methyl-4,5-dihydro-1,3-oxazole;5-methyl-3,4-dihydro-2H-pyrrole;N'-methylethanimidamide;2-methylfuran;N-methylimidazolidin-2-imine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;1-piperidin-1-ylethanimine;prop-1-yne;1-pyrrolidin-1-ylethanimine;toluene
• SMILES: C#CC.C/N=C(\C)N.CC#CC.CC1=NCCC1.CC1=NCCN1C.CC1=NCCO1.CCNC1=NCCN1.CCNC1=NCCN1.CN=C1NCCN1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccco1.Cc1cccs1.Cc1ccncc1.Cc1ccsc1.Cc1nccs1.[H]/N=C(\C)N.[H]/N=C(\C)N(C)C.[H]/N=C(\C)N1CCCC1.[H]/N=C(\C)N1CCCCC1
• InChI: InChI=1S/C7H14N2.C7H8.C6H12N2.3C6H7N.2C5H11N3.C5H10N2.C5H9N.C5H6O.2C5H6S.C4H9N3.C4H10N2.C4H7NO.C4H5NS.C4H6.C3H8N2.C3H4.C2H6N2/c1-7(8)9-5-3-2-4-6-9;1-7-5-3-2-4-6-7;1-6(7)8-4-2-3-5-8;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;2*1-2-6-5-7-3-4-8-5;1-5-6-3-4-7(5)2;2*1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-5-4-6-2-3-7-4;1-4(5)6(2)3;2*1-4-5-2-3-6-4;1-3-4-2;1-3(4)5-2;1-3-2;1-2(3)4/h8H,2-6H2,1H3;2-6H,1H3;7H,2-5H2,1H3;3*2-5H,1H3;2*2-4H2,1H3,(H2,6,7,8);3-4H2,1-2H3;2-4H2,1H3;3*2-4H,1H3;2-3H2,1H3,(H2,5,6,7);5H,1-3H3;2-3H2,1H3;2-3H,1H3;1-2H3;1-2H3,(H2,4,5);1H,2H3;1H3,(H3,3,4)/b8-7+;;7-6+;;;;;;;;;;;;5-4+
• InChIKey: AISCRFYZVQBGQH-LRKLFWOFSA-N
• XLogP: 18.32
• TPSA: 393.03 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 25
• Rotatable Bonds: 2
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1889.85
LogP ≤ 5	18.32
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-yne;1,2-dimethyl-4,5-dihydroimidazole;N,N-dimethylethanimidamide;ethanimidamide;bis(N-ethyl-4,5-dihydro-1H-imidazol-2-amine);2-methyl-4,5-dihydro-1,3-oxazole;5-methyl-3,4-dihydro-2H-pyrrole;N'-methylethanimidamide;2-methylfuran;N-methylimidazolidin-2-imine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;1-piperidin-1-ylethanimine;prop-1-yne;1-pyrrolidin-1-ylethanimine;toluene?

The IUPAC name of but-2-yne;1,2-dimethyl-4,5-dihydroimidazole;N,N-dimethylethanimidamide;ethanimidamide;bis(N-ethyl-4,5-dihydro-1H-imidazol-2-amine);2-methyl-4,5-dihydro-1,3-oxazole;5-methyl-3,4-dihydro-2H-pyrrole;N'-methylethanimidamide;2-methylfuran;N-methylimidazolidin-2-imine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;1-piperidin-1-ylethanimine;prop-1-yne;1-pyrrolidin-1-ylethanimine;toluene (CID 157127796) is but-2-yne;1,2-dimethyl-4,5-dihydroimidazole;N,N-dimethylethanimidamide;ethanimidamide;bis(N-ethyl-4,5-dihydro-1H-imidazol-2-amine);2-methyl-4,5-dihydro-1,3-oxazole;5-methyl-3,4-dihydro-2H-pyrrole;N'-methylethanimidamide;2-methylfuran;N-methylimidazolidin-2-imine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;1-piperidin-1-ylethanimine;prop-1-yne;1-pyrrolidin-1-ylethanimine;toluene.

What is the SMILES notation for but-2-yne;1,2-dimethyl-4,5-dihydroimidazole;N,N-dimethylethanimidamide;ethanimidamide;bis(N-ethyl-4,5-dihydro-1H-imidazol-2-amine);2-methyl-4,5-dihydro-1,3-oxazole;5-methyl-3,4-dihydro-2H-pyrrole;N'-methylethanimidamide;2-methylfuran;N-methylimidazolidin-2-imine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;1-piperidin-1-ylethanimine;prop-1-yne;1-pyrrolidin-1-ylethanimine;toluene?

The canonical SMILES for but-2-yne;1,2-dimethyl-4,5-dihydroimidazole;N,N-dimethylethanimidamide;ethanimidamide;bis(N-ethyl-4,5-dihydro-1H-imidazol-2-amine);2-methyl-4,5-dihydro-1,3-oxazole;5-methyl-3,4-dihydro-2H-pyrrole;N'-methylethanimidamide;2-methylfuran;N-methylimidazolidin-2-imine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;1-piperidin-1-ylethanimine;prop-1-yne;1-pyrrolidin-1-ylethanimine;toluene is C#CC.C/N=C(\C)N.CC#CC.CC1=NCCC1.CC1=NCCN1C.CC1=NCCO1.CCNC1=NCCN1.CCNC1=NCCN1.CN=C1NCCN1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccco1.Cc1cccs1.Cc1ccncc1.Cc1ccsc1.Cc1nccs1.[H]/N=C(\C)N.[H]/N=C(\C)N(C)C.[H]/N=C(\C)N1CCCC1.[H]/N=C(\C)N1CCCCC1.

What is the InChIKey of but-2-yne;1,2-dimethyl-4,5-dihydroimidazole;N,N-dimethylethanimidamide;ethanimidamide;bis(N-ethyl-4,5-dihydro-1H-imidazol-2-amine);2-methyl-4,5-dihydro-1,3-oxazole;5-methyl-3,4-dihydro-2H-pyrrole;N'-methylethanimidamide;2-methylfuran;N-methylimidazolidin-2-imine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;1-piperidin-1-ylethanimine;prop-1-yne;1-pyrrolidin-1-ylethanimine;toluene?

The InChIKey is AISCRFYZVQBGQH-LRKLFWOFSA-N. The full InChI is InChI=1S/C7H14N2.C7H8.C6H12N2.3C6H7N.2C5H11N3.C5H10N2.C5H9N.C5H6O.2C5H6S.C4H9N3.C4H10N2.C4H7NO.C4H5NS.C4H6.C3H8N2.C3H4.C2H6N2/c1-7(8)9-5-3-2-4-6-9;1-7-5-3-2-4-6-7;1-6(7)8-4-2-3-5-8;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;2*1-2-6-5-7-3-4-8-5;1-5-6-3-4-7(5)2;2*1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-5-4-6-2-3-7-4;1-4(5)6(2)3;2*1-4-5-2-3-6-4;1-3-4-2;1-3(4)5-2;1-3-2;1-2(3)4/h8H,2-6H2,1H3;2-6H,1H3;7H,2-5H2,1H3;3*2-5H,1H3;2*2-4H2,1H3,(H2,6,7,8);3-4H2,1-2H3;2-4H2,1H3;3*2-4H,1H3;2-3H2,1H3,(H2,5,6,7);5H,1-3H3;2-3H2,1H3;2-3H,1H3;1-2H3;1-2H3,(H2,4,5);1H,2H3;1H3,(H3,3,4)/b8-7+;;7-6+;;;;;;;;;;;;5-4+;;;;;;.

What are the key properties of but-2-yne;1,2-dimethyl-4,5-dihydroimidazole;N,N-dimethylethanimidamide;ethanimidamide;bis(N-ethyl-4,5-dihydro-1H-imidazol-2-amine);2-methyl-4,5-dihydro-1,3-oxazole;5-methyl-3,4-dihydro-2H-pyrrole;N'-methylethanimidamide;2-methylfuran;N-methylimidazolidin-2-imine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;1-piperidin-1-ylethanimine;prop-1-yne;1-pyrrolidin-1-ylethanimine;toluene?

but-2-yne;1,2-dimethyl-4,5-dihydroimidazole;N,N-dimethylethanimidamide;ethanimidamide;bis(N-ethyl-4,5-dihydro-1H-imidazol-2-amine);2-methyl-4,5-dihydro-1,3-oxazole;5-methyl-3,4-dihydro-2H-pyrrole;N'-methylethanimidamide;2-methylfuran;N-methylimidazolidin-2-imine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;1-piperidin-1-ylethanimine;prop-1-yne;1-pyrrolidin-1-ylethanimine;toluene has a molecular weight of 1889.85 g/mol, XLogP of 18.32, 2 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-yne;1,2-dimethyl-4,5-dihydroimidazole;N,N-dimethylethanimidamide;ethanimidamide;bis(N-ethyl-4,5-dihydro-1H-imidazol-2-amine);2-methyl-4,5-dihydro-1,3-oxazole;5-methyl-3,4-dihydro-2H-pyrrole;N'-methylethanimidamide;2-methylfuran;N-methylimidazolidin-2-imine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;1-piperidin-1-ylethanimine;prop-1-yne;1-pyrrolidin-1-ylethanimine;toluene is sourced from PubChem (CID 157127796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).