3-ethyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1H-imidazole-2-thione

C14H13N3OS — CID 135745856

IUPAC3-ethyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1H-imidazole-2-thione
SMILESCCn1c(O)c(/C=C2\C=Nc3ccccc32)[nH]c1=S
InChIInChI=1S/C14H13N3OS/c1-2-17-13(18)12(16-14(17)19)7-9-8-15-11-6-4-3-5-10(9)11/h3-8,18H,2H2,1H3,(H,16,19)/b9-7+
InChIKeyNAEJYQIXVSHSQN-VQHVLOKHSA-N
MW271.34 g/mol
LogP3.53
Rot. Bonds2

About 3-ethyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1H-imidazole-2-thione

3-ethyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1H-imidazole-2-thione (PubChem CID 135745856) has the molecular formula C14H13N3OS and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-ethyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-ethyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1H-imidazole-2-thione
PubChem CID135745856
Molecular FormulaC14H13N3OS
Molecular Weight271.34 g/mol
Exact Mass271.08
IUPAC Name3-ethyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1H-imidazole-2-thione
SMILESCCn1c(O)c(/C=C2\C=Nc3ccccc32)[nH]c1=S
InChIInChI=1S/C14H13N3OS/c1-2-17-13(18)12(16-14(17)19)7-9-8-15-11-6-4-3-5-10(9)11/h3-8,18H,2H2,1H3,(H,16,19)/b9-7+
InChIKeyNAEJYQIXVSHSQN-VQHVLOKHSA-N
XLogP3.53
TPSA53.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Rhodanine, 5-(3-indolylmethylene)-
CID 135501994
N-3'-ethylaplysinopsin
CID 135412764
Aplysinopsin
CID 135476741
3-ethyl-5-[(E)-(6-fluoroindol-3-ylidene)methyl]-2-imino-1-methylimidazol-4-ol
CID 136016497
5-[(E)-(6-fluoroindol-3-ylidene)methyl]-2-imino-1,3-dimethylimidazol-4-ol
CID 136016507
3-ethyl-2-imino-5-[(E)-indol-3-ylidenemethyl]-1-methylimidazol-4-ol
CID 136016513
5-[(1H-indol-3-yl)methylidene]imidazolidine-2,4-dione
CID 135411750
Methylaplysinopsin
CID 135449090
4-[(Z)-(4-bromoindol-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione
CID 136118635
5-((1H-indol-3-yl)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 135443018
5-hydroxy-4-[(Z)-indol-3-ylidenemethyl]-3-methyl-1H-imidazol-2-one
CID 135753560
Cmnpd3494
CID 227252

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1H-imidazole-2-thione?
The IUPAC name of 3-ethyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1H-imidazole-2-thione (CID 135745856) is 3-ethyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1H-imidazole-2-thione.
What is the SMILES notation for 3-ethyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1H-imidazole-2-thione?
The canonical SMILES for 3-ethyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1H-imidazole-2-thione is CCn1c(O)c(/C=C2\C=Nc3ccccc32)[nH]c1=S.
What is the InChIKey of 3-ethyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1H-imidazole-2-thione?
The InChIKey is NAEJYQIXVSHSQN-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-2-17-13(18)12(16-14(17)19)7-9-8-15-11-6-4-3-5-10(9)11/h3-8,18H,2H2,1H3,(H,16,19)/b9-7+.
What are the key properties of 3-ethyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1H-imidazole-2-thione?
3-ethyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1H-imidazole-2-thione has a molecular weight of 271.34 g/mol, XLogP of 3.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1H-imidazole-2-thione is sourced from PubChem (CID 135745856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).