4-[(Z)-(5-bromoindol-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione

C12H8BrN3OS — CID 135501716

IUPAC4-[(Z)-(5-bromoindol-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione
SMILESOc1[nH]c(=S)[nH]c1/C=C1\C=Nc2ccc(Br)cc21
InChIInChI=1S/C12H8BrN3OS/c13-7-1-2-9-8(4-7)6(5-14-9)3-10-11(17)16-12(18)15-10/h1-5,17H,(H2,15,16,18)/b6-3+
InChIKeyCSIVEPSZMQGKFH-ZZXKWVIFSA-N
MW322.19 g/mol
LogP3.80
Rot. Bonds1

About 4-[(Z)-(5-bromoindol-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione

4-[(Z)-(5-bromoindol-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione (PubChem CID 135501716) has the molecular formula C12H8BrN3OS and a molecular weight of 322.19 g/mol. Its IUPAC name is 4-[(Z)-(5-bromoindol-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-[(Z)-(5-bromoindol-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione
PubChem CID135501716
Molecular FormulaC12H8BrN3OS
Molecular Weight322.19 g/mol
Exact Mass320.96
IUPAC Name4-[(Z)-(5-bromoindol-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione
SMILESOc1[nH]c(=S)[nH]c1/C=C1\C=Nc2ccc(Br)cc21
InChIInChI=1S/C12H8BrN3OS/c13-7-1-2-9-8(4-7)6(5-14-9)3-10-11(17)16-12(18)15-10/h1-5,17H,(H2,15,16,18)/b6-3+
InChIKeyCSIVEPSZMQGKFH-ZZXKWVIFSA-N
XLogP3.80
TPSA64.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-(5-bromoindol-3-ylidene)methyl]-2-imino-1,3-dimethylimidazol-4-ol
CID 136016503
4-[(Z)-(4-bromoindol-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione
CID 136118635
4-[(Z)-(7-bromoindol-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione
CID 136118637
5-[(Z)-(5-bromoindol-3-ylidene)methyl]-1,3-dimethyl-2-methyliminoimidazol-4-ol
CID 136118659
5-[(5-bromo-1H-indol-3-yl)methylene]-2,4-imidazolidinedione
CID 135432788
4-[(Z)-(6-bromoindol-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione
CID 136118636
4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-3-methyl-1H-imidazole-2-thione
CID 135670376
3-ethyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1H-imidazole-2-thione
CID 135745856
(5E)-5-[(5-Bromo-1H-indol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135420901
5-(1H-indol-3-ylmethylene)-2-thioxo-4-imidazolidinone
CID 135966009
5-[(E)-(5-bromoindol-3-ylidene)methyl]-3-ethyl-2-imino-1-methylimidazol-4-ol
CID 136016501
4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-3-propan-2-yl-1H-imidazole-2-thione
CID 172446004

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(5-bromoindol-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-[(Z)-(5-bromoindol-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione (CID 135501716) is 4-[(Z)-(5-bromoindol-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-[(Z)-(5-bromoindol-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-[(Z)-(5-bromoindol-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione is Oc1[nH]c(=S)[nH]c1/C=C1\C=Nc2ccc(Br)cc21.
What is the InChIKey of 4-[(Z)-(5-bromoindol-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione?
The InChIKey is CSIVEPSZMQGKFH-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H8BrN3OS/c13-7-1-2-9-8(4-7)6(5-14-9)3-10-11(17)16-12(18)15-10/h1-5,17H,(H2,15,16,18)/b6-3+.
What are the key properties of 4-[(Z)-(5-bromoindol-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione?
4-[(Z)-(5-bromoindol-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione has a molecular weight of 322.19 g/mol, XLogP of 3.80, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(5-bromoindol-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 135501716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).