(2H-acenaphthylen-1-ylideneamino)thiourea

C13H11N3S — CID 690108

IUPAC(2H-acenaphthylen-1-ylideneamino)thiourea
SMILESNC(=S)NN=C1Cc2cccc3cccc1c23
InChIInChI=1S/C13H11N3S/c14-13(17)16-15-11-7-9-5-1-3-8-4-2-6-10(11)12(8)9/h1-6H,7H2,(H3,14,16,17)
InChIKeyQAETZHRJCLMRLK-UHFFFAOYSA-N
MW241.32 g/mol
LogP1.93
Rot. Bonds1

About (2H-acenaphthylen-1-ylideneamino)thiourea

(2H-acenaphthylen-1-ylideneamino)thiourea (PubChem CID 690108) has the molecular formula C13H11N3S and a molecular weight of 241.32 g/mol. Its IUPAC name is (2H-acenaphthylen-1-ylideneamino)thiourea.

Molecular Properties

Compound Name(2H-acenaphthylen-1-ylideneamino)thiourea
PubChem CID690108
Molecular FormulaC13H11N3S
Molecular Weight241.32 g/mol
Exact Mass241.07
IUPAC Name(2H-acenaphthylen-1-ylideneamino)thiourea
SMILESNC(=S)NN=C1Cc2cccc3cccc1c23
InChIInChI=1S/C13H11N3S/c14-13(17)16-15-11-7-9-5-1-3-8-4-2-6-10(11)12(8)9/h1-6H,7H2,(H3,14,16,17)
InChIKeyQAETZHRJCLMRLK-UHFFFAOYSA-N
XLogP1.93
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (2H-acenaphthylen-1-ylideneamino)thiourea?
The IUPAC name of (2H-acenaphthylen-1-ylideneamino)thiourea (CID 690108) is (2H-acenaphthylen-1-ylideneamino)thiourea.
What is the SMILES notation for (2H-acenaphthylen-1-ylideneamino)thiourea?
The canonical SMILES for (2H-acenaphthylen-1-ylideneamino)thiourea is NC(=S)NN=C1Cc2cccc3cccc1c23.
What is the InChIKey of (2H-acenaphthylen-1-ylideneamino)thiourea?
The InChIKey is QAETZHRJCLMRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S/c14-13(17)16-15-11-7-9-5-1-3-8-4-2-6-10(11)12(8)9/h1-6H,7H2,(H3,14,16,17).
What are the key properties of (2H-acenaphthylen-1-ylideneamino)thiourea?
(2H-acenaphthylen-1-ylideneamino)thiourea has a molecular weight of 241.32 g/mol, XLogP of 1.93, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2H-acenaphthylen-1-ylideneamino)thiourea is sourced from PubChem (CID 690108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).