[(E)-pyren-1-ylmethylideneamino]thiourea

C18H13N3S — CID 126842657

IUPAC[(E)-pyren-1-ylmethylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C18H13N3S/c19-18(22)21-20-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-10H,(H3,19,21,22)/b20-10+
InChIKeyLWAYWNMXLKHYLA-KEBDBYFISA-N
MW303.39 g/mol
LogP3.75
Rot. Bonds2

About [(E)-pyren-1-ylmethylideneamino]thiourea

[(E)-pyren-1-ylmethylideneamino]thiourea (PubChem CID 126842657) has the molecular formula C18H13N3S and a molecular weight of 303.39 g/mol. Its IUPAC name is [(E)-pyren-1-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-pyren-1-ylmethylideneamino]thiourea
PubChem CID126842657
Molecular FormulaC18H13N3S
Molecular Weight303.39 g/mol
Exact Mass303.08
IUPAC Name[(E)-pyren-1-ylmethylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C18H13N3S/c19-18(22)21-20-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-10H,(H3,19,21,22)/b20-10+
InChIKeyLWAYWNMXLKHYLA-KEBDBYFISA-N
XLogP3.75
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 53.75
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-pyren-1-ylmethylideneamino]thiourea?
The IUPAC name of [(E)-pyren-1-ylmethylideneamino]thiourea (CID 126842657) is [(E)-pyren-1-ylmethylideneamino]thiourea.
What is the SMILES notation for [(E)-pyren-1-ylmethylideneamino]thiourea?
The canonical SMILES for [(E)-pyren-1-ylmethylideneamino]thiourea is NC(=S)N/N=C/c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of [(E)-pyren-1-ylmethylideneamino]thiourea?
The InChIKey is LWAYWNMXLKHYLA-KEBDBYFISA-N. The full InChI is InChI=1S/C18H13N3S/c19-18(22)21-20-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-10H,(H3,19,21,22)/b20-10+.
What are the key properties of [(E)-pyren-1-ylmethylideneamino]thiourea?
[(E)-pyren-1-ylmethylideneamino]thiourea has a molecular weight of 303.39 g/mol, XLogP of 3.75, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-pyren-1-ylmethylideneamino]thiourea is sourced from PubChem (CID 126842657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).