[(Z)-1-(1,3-dioxoinden-2-yl)ethylideneamino]thiourea

C12H11N3O2S — CID 5427627

IUPAC[(Z)-1-(1,3-dioxoinden-2-yl)ethylideneamino]thiourea
SMILESC/C(=N/NC(N)=S)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H11N3O2S/c1-6(14-15-12(13)18)9-10(16)7-4-2-3-5-8(7)11(9)17/h2-5,9H,1H3,(H3,13,15,18)/b14-6-
InChIKeyIJXHYMKUQQXMLM-NSIKDUERSA-N
MW261.31 g/mol
LogP0.89
Rot. Bonds2

About [(Z)-1-(1,3-dioxoinden-2-yl)ethylideneamino]thiourea

[(Z)-1-(1,3-dioxoinden-2-yl)ethylideneamino]thiourea (PubChem CID 5427627) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is [(Z)-1-(1,3-dioxoinden-2-yl)ethylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-1-(1,3-dioxoinden-2-yl)ethylideneamino]thiourea
PubChem CID5427627
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name[(Z)-1-(1,3-dioxoinden-2-yl)ethylideneamino]thiourea
SMILESC/C(=N/NC(N)=S)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H11N3O2S/c1-6(14-15-12(13)18)9-10(16)7-4-2-3-5-8(7)11(9)17/h2-5,9H,1H3,(H3,13,15,18)/b14-6-
InChIKeyIJXHYMKUQQXMLM-NSIKDUERSA-N
XLogP0.89
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(Z)-1-(1,3-dioxoinden-2-yl)ethylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Acenaphthenequinone thiosemicarbazone
CID 2347154
3-Sulfanylindeno[2,3-e]1,2,4-triazin-5-one
CID 1111681
1,1-dimethyl-3-[(E)-(3-oxo-1H-inden-2-ylidene)amino]thiourea
CID 9667768
[(E)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea
CID 5673495
2-(1,3-Dioxo-1h-inden-2(3h)-ylidene)hydrazinecarbothioamide
CID 962332
{[1-(1,3-dioxo-2,3-dihydro-1H-inden-2-yl)ethylidene]amino}thiourea
CID 5708170
Indane-1,2,3-trione monothiosemicarbazone
CID 129705198
[(E)-1-(1,3-dioxoinden-2-yl)propylideneamino]thiourea
CID 139216777
(1,3-Dioxoinden-2-ylidene)thiourea
CID 2831834
2-Ethanehydrazonoylindene-1,3-dione
CID 9555221
3-sulfanylidene-2H-indeno[1,2-e][1,2,4]triazin-9-one
CID 3279830
Indane-1,3-dione, 1-thiosemicarbazone
CID 6520999

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(1,3-dioxoinden-2-yl)ethylideneamino]thiourea?
The IUPAC name of [(Z)-1-(1,3-dioxoinden-2-yl)ethylideneamino]thiourea (CID 5427627) is [(Z)-1-(1,3-dioxoinden-2-yl)ethylideneamino]thiourea.
What is the SMILES notation for [(Z)-1-(1,3-dioxoinden-2-yl)ethylideneamino]thiourea?
The canonical SMILES for [(Z)-1-(1,3-dioxoinden-2-yl)ethylideneamino]thiourea is C/C(=N/NC(N)=S)C1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(Z)-1-(1,3-dioxoinden-2-yl)ethylideneamino]thiourea?
The InChIKey is IJXHYMKUQQXMLM-NSIKDUERSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-6(14-15-12(13)18)9-10(16)7-4-2-3-5-8(7)11(9)17/h2-5,9H,1H3,(H3,13,15,18)/b14-6-.
What are the key properties of [(Z)-1-(1,3-dioxoinden-2-yl)ethylideneamino]thiourea?
[(Z)-1-(1,3-dioxoinden-2-yl)ethylideneamino]thiourea has a molecular weight of 261.31 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(1,3-dioxoinden-2-yl)ethylideneamino]thiourea is sourced from PubChem (CID 5427627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).