[(2-oxoacenaphthylen-1-ylidene)amino]thiourea

C13H9N3OS — CID 2347154

IUPAC[(2-oxoacenaphthylen-1-ylidene)amino]thiourea
SMILESNC(=S)NN=C1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C13H9N3OS/c14-13(18)16-15-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)17/h1-6H,(H3,14,16,18)
InChIKeyRZUVYJOXGYOQIO-UHFFFAOYSA-N
MW255.30 g/mol
LogP1.57
Rot. Bonds1

About [(2-oxoacenaphthylen-1-ylidene)amino]thiourea

[(2-oxoacenaphthylen-1-ylidene)amino]thiourea (PubChem CID 2347154) has the molecular formula C13H9N3OS and a molecular weight of 255.30 g/mol. Its IUPAC name is [(2-oxoacenaphthylen-1-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(2-oxoacenaphthylen-1-ylidene)amino]thiourea
PubChem CID2347154
Molecular FormulaC13H9N3OS
Molecular Weight255.30 g/mol
Exact Mass255.05
IUPAC Name[(2-oxoacenaphthylen-1-ylidene)amino]thiourea
SMILESNC(=S)NN=C1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C13H9N3OS/c14-13(18)16-15-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)17/h1-6H,(H3,14,16,18)
InChIKeyRZUVYJOXGYOQIO-UHFFFAOYSA-N
XLogP1.57
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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'}

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Related Compounds

2-Hydrazinylideneacenaphthylen-1-one
CID 231433
[(E)-[[3-(3-methylbenzoyl)phenyl]-(3-methylphenyl)methylidene]amino]thiourea
CID 89809888
[(E)-[(3-benzoylphenyl)-phenylmethylidene]amino]thiourea
CID 71726670
(9Z)-9-[(Carbamothioylamino)imino]-9H-fluorene-4-carboxamide
CID 5345605
(2E)-N-Methyl-2-(2-oxo-1,2-dihydroacenaphthylen-1-ylidene)hydrazinecarbothioamide
CID 6901636
1-ethyl-3-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea
CID 6901840
1-butyl-3-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea
CID 6902146
3-Sulfanylindeno[2,3-e]1,2,4-triazin-5-one
CID 1111681
(E)-2-(2-oxo-1,2-diphenylethylidene)hydrazinecarbothioamide
CID 5397056
2-(2-((Aminothioxomethyl)amino)-2-aza-1-methylvinyl)indane-1,3-dione
CID 5427627
[(E)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea
CID 5673495
2-Diazoacenaphthen-1-one
CID 4130567

Frequently Asked Questions

What is the IUPAC name of [(2-oxoacenaphthylen-1-ylidene)amino]thiourea?
The IUPAC name of [(2-oxoacenaphthylen-1-ylidene)amino]thiourea (CID 2347154) is [(2-oxoacenaphthylen-1-ylidene)amino]thiourea.
What is the SMILES notation for [(2-oxoacenaphthylen-1-ylidene)amino]thiourea?
The canonical SMILES for [(2-oxoacenaphthylen-1-ylidene)amino]thiourea is NC(=S)NN=C1C(=O)c2cccc3cccc1c23.
What is the InChIKey of [(2-oxoacenaphthylen-1-ylidene)amino]thiourea?
The InChIKey is RZUVYJOXGYOQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3OS/c14-13(18)16-15-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)17/h1-6H,(H3,14,16,18).
What are the key properties of [(2-oxoacenaphthylen-1-ylidene)amino]thiourea?
[(2-oxoacenaphthylen-1-ylidene)amino]thiourea has a molecular weight of 255.30 g/mol, XLogP of 1.57, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-oxoacenaphthylen-1-ylidene)amino]thiourea is sourced from PubChem (CID 2347154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).