1,4-dimethylimidazole;1,4-dimethylpyrazole;2,4-dimethyl-1,3-thiazole;N-[(E)-ethylideneamino]-N-methylmethanamine;methane

C23H49N7S — CID 172954532

IUPAC1,4-dimethylimidazole;1,4-dimethylpyrazole;2,4-dimethyl-1,3-thiazole;N-[(E)-ethylideneamino]-N-methylmethanamine;methane
SMILESC.C.C.C.C/C=N/N(C)C.Cc1cn(C)cn1.Cc1cnn(C)c1.Cc1csc(C)n1
InChIInChI=1S/2C5H8N2.C5H7NS.C4H10N2.4CH4/c1-5-3-7(2)4-6-5;1-5-3-6-7(2)4-5;1-4-3-7-5(2)6-4;1-4-5-6(2)3;;;;/h2*3-4H,1-2H3;3H,1-2H3;4H,1-3H3;4*1H4/b;;;5-4+;;;;
InChIKeyZEKGDTCJJCBGEH-SDJZEPJZSA-N
MW455.76 g/mol
LogP6.32
Rot. Bonds1

About 1,4-dimethylimidazole;1,4-dimethylpyrazole;2,4-dimethyl-1,3-thiazole;N-[(E)-ethylideneamino]-N-methylmethanamine;methane

1,4-dimethylimidazole;1,4-dimethylpyrazole;2,4-dimethyl-1,3-thiazole;N-[(E)-ethylideneamino]-N-methylmethanamine;methane (PubChem CID 172954532) has the molecular formula C23H49N7S and a molecular weight of 455.76 g/mol. Its IUPAC name is 1,4-dimethylimidazole;1,4-dimethylpyrazole;2,4-dimethyl-1,3-thiazole;N-[(E)-ethylideneamino]-N-methylmethanamine;methane.

Molecular Properties

Compound Name1,4-dimethylimidazole;1,4-dimethylpyrazole;2,4-dimethyl-1,3-thiazole;N-[(E)-ethylideneamino]-N-methylmethanamine;methane
PubChem CID172954532
Molecular FormulaC23H49N7S
Molecular Weight455.76 g/mol
Exact Mass455.38
IUPAC Name1,4-dimethylimidazole;1,4-dimethylpyrazole;2,4-dimethyl-1,3-thiazole;N-[(E)-ethylideneamino]-N-methylmethanamine;methane
SMILESC.C.C.C.C/C=N/N(C)C.Cc1cn(C)cn1.Cc1cnn(C)c1.Cc1csc(C)n1
InChIInChI=1S/2C5H8N2.C5H7NS.C4H10N2.4CH4/c1-5-3-7(2)4-6-5;1-5-3-6-7(2)4-5;1-4-3-7-5(2)6-4;1-4-5-6(2)3;;;;/h2*3-4H,1-2H3;3H,1-2H3;4H,1-3H3;4*1H4/b;;;5-4+;;;;
InChIKeyZEKGDTCJJCBGEH-SDJZEPJZSA-N
XLogP6.32
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.76
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylimidazole;1,4-dimethylpyrazole;2,4-dimethyl-1,3-thiazole;N-[(E)-ethylideneamino]-N-methylmethanamine;methane?
The IUPAC name of 1,4-dimethylimidazole;1,4-dimethylpyrazole;2,4-dimethyl-1,3-thiazole;N-[(E)-ethylideneamino]-N-methylmethanamine;methane (CID 172954532) is 1,4-dimethylimidazole;1,4-dimethylpyrazole;2,4-dimethyl-1,3-thiazole;N-[(E)-ethylideneamino]-N-methylmethanamine;methane.
What is the SMILES notation for 1,4-dimethylimidazole;1,4-dimethylpyrazole;2,4-dimethyl-1,3-thiazole;N-[(E)-ethylideneamino]-N-methylmethanamine;methane?
The canonical SMILES for 1,4-dimethylimidazole;1,4-dimethylpyrazole;2,4-dimethyl-1,3-thiazole;N-[(E)-ethylideneamino]-N-methylmethanamine;methane is C.C.C.C.C/C=N/N(C)C.Cc1cn(C)cn1.Cc1cnn(C)c1.Cc1csc(C)n1.
What is the InChIKey of 1,4-dimethylimidazole;1,4-dimethylpyrazole;2,4-dimethyl-1,3-thiazole;N-[(E)-ethylideneamino]-N-methylmethanamine;methane?
The InChIKey is ZEKGDTCJJCBGEH-SDJZEPJZSA-N. The full InChI is InChI=1S/2C5H8N2.C5H7NS.C4H10N2.4CH4/c1-5-3-7(2)4-6-5;1-5-3-6-7(2)4-5;1-4-3-7-5(2)6-4;1-4-5-6(2)3;;;;/h2*3-4H,1-2H3;3H,1-2H3;4H,1-3H3;4*1H4/b;;;5-4+;;;;.
What are the key properties of 1,4-dimethylimidazole;1,4-dimethylpyrazole;2,4-dimethyl-1,3-thiazole;N-[(E)-ethylideneamino]-N-methylmethanamine;methane?
1,4-dimethylimidazole;1,4-dimethylpyrazole;2,4-dimethyl-1,3-thiazole;N-[(E)-ethylideneamino]-N-methylmethanamine;methane has a molecular weight of 455.76 g/mol, XLogP of 6.32, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylimidazole;1,4-dimethylpyrazole;2,4-dimethyl-1,3-thiazole;N-[(E)-ethylideneamino]-N-methylmethanamine;methane is sourced from PubChem (CID 172954532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).