[(E)-1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]thiourea

C15H15N3S — CID 7089199

IUPAC[(E)-1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C15H15N3S/c1-9(17-18-15(16)19)12-8-7-11-6-5-10-3-2-4-13(12)14(10)11/h2-4,7-8H,5-6H2,1H3,(H3,16,18,19)/b17-9+
InChIKeyMLZIUDCSNQWUGM-RQZCQDPDSA-N
MW269.37 g/mol
LogP2.50
Rot. Bonds2

About [(E)-1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]thiourea

[(E)-1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]thiourea (PubChem CID 7089199) has the molecular formula C15H15N3S and a molecular weight of 269.37 g/mol. Its IUPAC name is [(E)-1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]thiourea
PubChem CID7089199
Molecular FormulaC15H15N3S
Molecular Weight269.37 g/mol
Exact Mass269.10
IUPAC Name[(E)-1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C15H15N3S/c1-9(17-18-15(16)19)12-8-7-11-6-5-10-3-2-4-13(12)14(10)11/h2-4,7-8H,5-6H2,1H3,(H3,16,18,19)/b17-9+
InChIKeyMLZIUDCSNQWUGM-RQZCQDPDSA-N
XLogP2.50
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.50
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 [(E)-1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]thiourea?
The IUPAC name of [(E)-1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]thiourea (CID 7089199) is [(E)-1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]thiourea.
What is the SMILES notation for [(E)-1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]thiourea?
The canonical SMILES for [(E)-1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]thiourea is C/C(=N\NC(N)=S)c1ccc2c3c(cccc13)CC2.
What is the InChIKey of [(E)-1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]thiourea?
The InChIKey is MLZIUDCSNQWUGM-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H15N3S/c1-9(17-18-15(16)19)12-8-7-11-6-5-10-3-2-4-13(12)14(10)11/h2-4,7-8H,5-6H2,1H3,(H3,16,18,19)/b17-9+.
What are the key properties of [(E)-1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]thiourea?
[(E)-1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]thiourea has a molecular weight of 269.37 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]thiourea is sourced from PubChem (CID 7089199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).