4-(5-ethyl-2-hydroxy-4-nitrosophenyl)-3-(9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl)-1H-imidazole-2-thione

C24H24N4O2S — CID 143412211

IUPAC4-(5-ethyl-2-hydroxy-4-nitrosophenyl)-3-(9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl)-1H-imidazole-2-thione
SMILESCCc1cc(-c2c[nH]c(=S)n2-c2ccc3c(c2)c2c(n3C)CCCC2)c(O)cc1N=O
InChIInChI=1S/C24H24N4O2S/c1-3-14-10-18(23(29)12-19(14)26-30)22-13-25-24(31)28(22)15-8-9-21-17(11-15)16-6-4-5-7-20(16)27(21)2/h8-13,29H,3-7H2,1-2H3,(H,25,31)
InChIKeyKCCCWESHLAJNIH-UHFFFAOYSA-N
MW432.55 g/mol
LogP6.24
Rot. Bonds4

About 4-(5-ethyl-2-hydroxy-4-nitrosophenyl)-3-(9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl)-1H-imidazole-2-thione

4-(5-ethyl-2-hydroxy-4-nitrosophenyl)-3-(9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl)-1H-imidazole-2-thione (PubChem CID 143412211) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 4-(5-ethyl-2-hydroxy-4-nitrosophenyl)-3-(9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(5-ethyl-2-hydroxy-4-nitrosophenyl)-3-(9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl)-1H-imidazole-2-thione
PubChem CID143412211
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Name4-(5-ethyl-2-hydroxy-4-nitrosophenyl)-3-(9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl)-1H-imidazole-2-thione
SMILESCCc1cc(-c2c[nH]c(=S)n2-c2ccc3c(c2)c2c(n3C)CCCC2)c(O)cc1N=O
InChIInChI=1S/C24H24N4O2S/c1-3-14-10-18(23(29)12-19(14)26-30)22-13-25-24(31)28(22)15-8-9-21-17(11-15)16-6-4-5-7-20(16)27(21)2/h8-13,29H,3-7H2,1-2H3,(H,25,31)
InChIKeyKCCCWESHLAJNIH-UHFFFAOYSA-N
XLogP6.24
TPSA75.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-ethyl-2-hydroxy-4-nitrosophenyl)-3-(9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl)-1H-imidazole-2-thione?
The IUPAC name of 4-(5-ethyl-2-hydroxy-4-nitrosophenyl)-3-(9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl)-1H-imidazole-2-thione (CID 143412211) is 4-(5-ethyl-2-hydroxy-4-nitrosophenyl)-3-(9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-(5-ethyl-2-hydroxy-4-nitrosophenyl)-3-(9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl)-1H-imidazole-2-thione?
The canonical SMILES for 4-(5-ethyl-2-hydroxy-4-nitrosophenyl)-3-(9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl)-1H-imidazole-2-thione is CCc1cc(-c2c[nH]c(=S)n2-c2ccc3c(c2)c2c(n3C)CCCC2)c(O)cc1N=O.
What is the InChIKey of 4-(5-ethyl-2-hydroxy-4-nitrosophenyl)-3-(9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl)-1H-imidazole-2-thione?
The InChIKey is KCCCWESHLAJNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-3-14-10-18(23(29)12-19(14)26-30)22-13-25-24(31)28(22)15-8-9-21-17(11-15)16-6-4-5-7-20(16)27(21)2/h8-13,29H,3-7H2,1-2H3,(H,25,31).
What are the key properties of 4-(5-ethyl-2-hydroxy-4-nitrosophenyl)-3-(9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl)-1H-imidazole-2-thione?
4-(5-ethyl-2-hydroxy-4-nitrosophenyl)-3-(9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl)-1H-imidazole-2-thione has a molecular weight of 432.55 g/mol, XLogP of 6.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyl-2-hydroxy-4-nitrosophenyl)-3-(9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 143412211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).