1-ethyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]thiourea

C15H13N3OS — CID 2350512

IUPAC1-ethyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]thiourea
SMILESCCNC(=S)NN=C1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C15H13N3OS/c1-2-16-15(20)18-17-13-10-7-3-5-9-6-4-8-11(12(9)10)14(13)19/h3-8H,2H2,1H3,(H2,16,18,20)
InChIKeyGBGBOSLZLNIUNX-UHFFFAOYSA-N
MW283.36 g/mol
LogP2.22
Rot. Bonds2

About 1-ethyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]thiourea

1-ethyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]thiourea (PubChem CID 2350512) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 1-ethyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]thiourea
PubChem CID2350512
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name1-ethyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]thiourea
SMILESCCNC(=S)NN=C1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C15H13N3OS/c1-2-16-15(20)18-17-13-10-7-3-5-9-6-4-8-11(12(9)10)14(13)19/h3-8H,2H2,1H3,(H2,16,18,20)
InChIKeyGBGBOSLZLNIUNX-UHFFFAOYSA-N
XLogP2.22
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.22
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]thiourea?
The IUPAC name of 1-ethyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]thiourea (CID 2350512) is 1-ethyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]thiourea?
The canonical SMILES for 1-ethyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]thiourea is CCNC(=S)NN=C1C(=O)c2cccc3cccc1c23.
What is the InChIKey of 1-ethyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]thiourea?
The InChIKey is GBGBOSLZLNIUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c1-2-16-15(20)18-17-13-10-7-3-5-9-6-4-8-11(12(9)10)14(13)19/h3-8H,2H2,1H3,(H2,16,18,20).
What are the key properties of 1-ethyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]thiourea?
1-ethyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]thiourea has a molecular weight of 283.36 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]thiourea is sourced from PubChem (CID 2350512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).