1-anilino-4-methyl-2-methylsulfanyl-4H-imidazol-5-one;(Z)-but-2-ene;ethane;(3Z)-penta-1,3-diene

C24H41N3OS — CID 143042063

IUPAC1-anilino-4-methyl-2-methylsulfanyl-4H-imidazol-5-one;(Z)-but-2-ene;ethane;(3Z)-penta-1,3-diene
SMILESC/C=C\C.C=C/C=C\C.CC.CC.CSC1=NC(C)C(=O)N1Nc1ccccc1
InChIInChI=1S/C11H13N3OS.C5H8.C4H8.2C2H6/c1-8-10(15)14(11(12-8)16-2)13-9-6-4-3-5-7-9;1-3-5-4-2;1-3-4-2;2*1-2/h3-8,13H,1-2H3;3-5H,1H2,2H3;3-4H,1-2H3;2*1-2H3/b;5-4-;4-3-;;
InChIKeyKMGANOYWXGHIOL-SVJOENKDSA-N
MW419.68 g/mol
LogP7.35
Rot. Bonds3

About 1-anilino-4-methyl-2-methylsulfanyl-4H-imidazol-5-one;(Z)-but-2-ene;ethane;(3Z)-penta-1,3-diene

1-anilino-4-methyl-2-methylsulfanyl-4H-imidazol-5-one;(Z)-but-2-ene;ethane;(3Z)-penta-1,3-diene (PubChem CID 143042063) has the molecular formula C24H41N3OS and a molecular weight of 419.68 g/mol. Its IUPAC name is 1-anilino-4-methyl-2-methylsulfanyl-4H-imidazol-5-one;(Z)-but-2-ene;ethane;(3Z)-penta-1,3-diene.

Molecular Properties

Compound Name1-anilino-4-methyl-2-methylsulfanyl-4H-imidazol-5-one;(Z)-but-2-ene;ethane;(3Z)-penta-1,3-diene
PubChem CID143042063
Molecular FormulaC24H41N3OS
Molecular Weight419.68 g/mol
Exact Mass419.30
IUPAC Name1-anilino-4-methyl-2-methylsulfanyl-4H-imidazol-5-one;(Z)-but-2-ene;ethane;(3Z)-penta-1,3-diene
SMILESC/C=C\C.C=C/C=C\C.CC.CC.CSC1=NC(C)C(=O)N1Nc1ccccc1
InChIInChI=1S/C11H13N3OS.C5H8.C4H8.2C2H6/c1-8-10(15)14(11(12-8)16-2)13-9-6-4-3-5-7-9;1-3-5-4-2;1-3-4-2;2*1-2/h3-8,13H,1-2H3;3-5H,1H2,2H3;3-4H,1-2H3;2*1-2H3/b;5-4-;4-3-;;
InChIKeyKMGANOYWXGHIOL-SVJOENKDSA-N
XLogP7.35
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.68
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-anilino-4-methyl-2-methylsulfanyl-4H-imidazol-5-one;(Z)-but-2-ene;ethane;(3Z)-penta-1,3-diene?
The IUPAC name of 1-anilino-4-methyl-2-methylsulfanyl-4H-imidazol-5-one;(Z)-but-2-ene;ethane;(3Z)-penta-1,3-diene (CID 143042063) is 1-anilino-4-methyl-2-methylsulfanyl-4H-imidazol-5-one;(Z)-but-2-ene;ethane;(3Z)-penta-1,3-diene.
What is the SMILES notation for 1-anilino-4-methyl-2-methylsulfanyl-4H-imidazol-5-one;(Z)-but-2-ene;ethane;(3Z)-penta-1,3-diene?
The canonical SMILES for 1-anilino-4-methyl-2-methylsulfanyl-4H-imidazol-5-one;(Z)-but-2-ene;ethane;(3Z)-penta-1,3-diene is C/C=C\C.C=C/C=C\C.CC.CC.CSC1=NC(C)C(=O)N1Nc1ccccc1.
What is the InChIKey of 1-anilino-4-methyl-2-methylsulfanyl-4H-imidazol-5-one;(Z)-but-2-ene;ethane;(3Z)-penta-1,3-diene?
The InChIKey is KMGANOYWXGHIOL-SVJOENKDSA-N. The full InChI is InChI=1S/C11H13N3OS.C5H8.C4H8.2C2H6/c1-8-10(15)14(11(12-8)16-2)13-9-6-4-3-5-7-9;1-3-5-4-2;1-3-4-2;2*1-2/h3-8,13H,1-2H3;3-5H,1H2,2H3;3-4H,1-2H3;2*1-2H3/b;5-4-;4-3-;;.
What are the key properties of 1-anilino-4-methyl-2-methylsulfanyl-4H-imidazol-5-one;(Z)-but-2-ene;ethane;(3Z)-penta-1,3-diene?
1-anilino-4-methyl-2-methylsulfanyl-4H-imidazol-5-one;(Z)-but-2-ene;ethane;(3Z)-penta-1,3-diene has a molecular weight of 419.68 g/mol, XLogP of 7.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-4-methyl-2-methylsulfanyl-4H-imidazol-5-one;(Z)-but-2-ene;ethane;(3Z)-penta-1,3-diene is sourced from PubChem (CID 143042063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).