(3E)-1-benzyl-3-[(1-hydroxy-3-oxoinden-2-yl)methylidene]thiourea

C18H14N2O2S — CID 135442840

IUPAC(3E)-1-benzyl-3-[(1-hydroxy-3-oxoinden-2-yl)methylidene]thiourea
SMILESO=C1C(/C=N/C(=S)NCc2ccccc2)=C(O)c2ccccc21
InChIInChI=1S/C18H14N2O2S/c21-16-13-8-4-5-9-14(13)17(22)15(16)11-20-18(23)19-10-12-6-2-1-3-7-12/h1-9,11,21H,10H2,(H,19,23)/b20-11+
InChIKeyQQERRTRIGOUGCJ-RGVLZGJSSA-N
MW322.39 g/mol
LogP3.30
Rot. Bonds3

About (3E)-1-benzyl-3-[(1-hydroxy-3-oxoinden-2-yl)methylidene]thiourea

(3E)-1-benzyl-3-[(1-hydroxy-3-oxoinden-2-yl)methylidene]thiourea (PubChem CID 135442840) has the molecular formula C18H14N2O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is (3E)-1-benzyl-3-[(1-hydroxy-3-oxoinden-2-yl)methylidene]thiourea.

Molecular Properties

Compound Name(3E)-1-benzyl-3-[(1-hydroxy-3-oxoinden-2-yl)methylidene]thiourea
PubChem CID135442840
Molecular FormulaC18H14N2O2S
Molecular Weight322.39 g/mol
Exact Mass322.08
IUPAC Name(3E)-1-benzyl-3-[(1-hydroxy-3-oxoinden-2-yl)methylidene]thiourea
SMILESO=C1C(/C=N/C(=S)NCc2ccccc2)=C(O)c2ccccc21
InChIInChI=1S/C18H14N2O2S/c21-16-13-8-4-5-9-14(13)17(22)15(16)11-20-18(23)19-10-12-6-2-1-3-7-12/h1-9,11,21H,10H2,(H,19,23)/b20-11+
InChIKeyQQERRTRIGOUGCJ-RGVLZGJSSA-N
XLogP3.30
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-1-hydroxy-3-oxoindene-2-carboxamide
CID 54706590
3-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]propanoic acid
CID 135516249
3-hydroxy-2-(2-methoxyethyliminomethyl)inden-1-one
CID 135486242
4-[[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]methyl]benzoic acid
CID 135441636
2-[(4-fluorophenyl)methyliminomethyl]-3-hydroxyinden-1-one
CID 135447019
(1E)-1-[(Z)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]-3-benzylthiourea
CID 135442850
4-hydroxy-3-[(E)-3-phenylprop-1-enyl]naphthalene-1,2-dione
CID 6477675
1-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-benzylthiourea
CID 137070418
3-hydroxy-2-[(4-nitrophenyl)iminomethyl]inden-1-one
CID 135403431
N-benzylethanethioamide
CID 3598879
3-hydroxy-2-(1,3-thiazol-2-yliminomethyl)inden-1-one
CID 135476333
N-benzyl-4-methylpent-2-en-3-amine
CID 118670841

Frequently Asked Questions

What is the IUPAC name of (3E)-1-benzyl-3-[(1-hydroxy-3-oxoinden-2-yl)methylidene]thiourea?
The IUPAC name of (3E)-1-benzyl-3-[(1-hydroxy-3-oxoinden-2-yl)methylidene]thiourea (CID 135442840) is (3E)-1-benzyl-3-[(1-hydroxy-3-oxoinden-2-yl)methylidene]thiourea.
What is the SMILES notation for (3E)-1-benzyl-3-[(1-hydroxy-3-oxoinden-2-yl)methylidene]thiourea?
The canonical SMILES for (3E)-1-benzyl-3-[(1-hydroxy-3-oxoinden-2-yl)methylidene]thiourea is O=C1C(/C=N/C(=S)NCc2ccccc2)=C(O)c2ccccc21.
What is the InChIKey of (3E)-1-benzyl-3-[(1-hydroxy-3-oxoinden-2-yl)methylidene]thiourea?
The InChIKey is QQERRTRIGOUGCJ-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H14N2O2S/c21-16-13-8-4-5-9-14(13)17(22)15(16)11-20-18(23)19-10-12-6-2-1-3-7-12/h1-9,11,21H,10H2,(H,19,23)/b20-11+.
What are the key properties of (3E)-1-benzyl-3-[(1-hydroxy-3-oxoinden-2-yl)methylidene]thiourea?
(3E)-1-benzyl-3-[(1-hydroxy-3-oxoinden-2-yl)methylidene]thiourea has a molecular weight of 322.39 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-benzyl-3-[(1-hydroxy-3-oxoinden-2-yl)methylidene]thiourea is sourced from PubChem (CID 135442840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).