[(E)-2H-acenaphthylen-1-ylideneamino]thiourea

C13H11N3S — CID 5354754

IUPAC[(E)-2H-acenaphthylen-1-ylideneamino]thiourea
SMILESNC(=S)N/N=C1\Cc2cccc3cccc1c23
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)/b15-11+
InChIKeyQAETZHRJCLMRLK-RVDMUPIBSA-N
MW241.32 g/mol
LogP1.93
Rot. Bonds1

About [(E)-2H-acenaphthylen-1-ylideneamino]thiourea

[(E)-2H-acenaphthylen-1-ylideneamino]thiourea (PubChem CID 5354754) has the molecular formula C13H11N3S and a molecular weight of 241.32 g/mol. Its IUPAC name is [(E)-2H-acenaphthylen-1-ylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-2H-acenaphthylen-1-ylideneamino]thiourea
PubChem CID5354754
Molecular FormulaC13H11N3S
Molecular Weight241.32 g/mol
Exact Mass241.07
IUPAC Name[(E)-2H-acenaphthylen-1-ylideneamino]thiourea
SMILESNC(=S)N/N=C1\Cc2cccc3cccc1c23
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)/b15-11+
InChIKeyQAETZHRJCLMRLK-RVDMUPIBSA-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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Related Compounds

CID 5331443
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CID 690107
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CID 5465590
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CID 54769187
CID 54769187
CID 145954634
CID 145954634
CID 5423405
CID 5423405
CID 5397662
CID 5397662
CID 11161535
CID 11161535
CID 690108
CID 690108
CID 4676258
CID 4676258
CID 5354109
CID 5354109
CID 25105509
CID 25105509

Frequently Asked Questions

What is the IUPAC name of [(E)-2H-acenaphthylen-1-ylideneamino]thiourea?
The IUPAC name of [(E)-2H-acenaphthylen-1-ylideneamino]thiourea (CID 5354754) is [(E)-2H-acenaphthylen-1-ylideneamino]thiourea.
What is the SMILES notation for [(E)-2H-acenaphthylen-1-ylideneamino]thiourea?
The canonical SMILES for [(E)-2H-acenaphthylen-1-ylideneamino]thiourea is NC(=S)N/N=C1\Cc2cccc3cccc1c23.
What is the InChIKey of [(E)-2H-acenaphthylen-1-ylideneamino]thiourea?
The InChIKey is QAETZHRJCLMRLK-RVDMUPIBSA-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)/b15-11+.
What are the key properties of [(E)-2H-acenaphthylen-1-ylideneamino]thiourea?
[(E)-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 [(E)-2H-acenaphthylen-1-ylideneamino]thiourea is sourced from PubChem (CID 5354754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).