[(E)-2-pyren-1-ylethylideneamino]thiourea

C19H15N3S — CID 91937887

IUPAC[(E)-2-pyren-1-ylethylideneamino]thiourea
SMILESNC(=S)N/N=C/Cc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C19H15N3S/c20-19(23)22-21-11-10-12-4-5-15-7-6-13-2-1-3-14-8-9-16(12)18(15)17(13)14/h1-9,11H,10H2,(H3,20,22,23)/b21-11+
InChIKeyBWLDUBOMWPBSKO-SRZZPIQSSA-N
MW317.42 g/mol
LogP3.95
Rot. Bonds3

About [(E)-2-pyren-1-ylethylideneamino]thiourea

[(E)-2-pyren-1-ylethylideneamino]thiourea (PubChem CID 91937887) has the molecular formula C19H15N3S and a molecular weight of 317.42 g/mol. Its IUPAC name is [(E)-2-pyren-1-ylethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-2-pyren-1-ylethylideneamino]thiourea
PubChem CID91937887
Molecular FormulaC19H15N3S
Molecular Weight317.42 g/mol
Exact Mass317.10
IUPAC Name[(E)-2-pyren-1-ylethylideneamino]thiourea
SMILESNC(=S)N/N=C/Cc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C19H15N3S/c20-19(23)22-21-11-10-12-4-5-15-7-6-13-2-1-3-14-8-9-16(12)18(15)17(13)14/h1-9,11H,10H2,(H3,20,22,23)/b21-11+
InChIKeyBWLDUBOMWPBSKO-SRZZPIQSSA-N
XLogP3.95
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 53.95
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)-2-pyren-1-ylethylideneamino]thiourea?
The IUPAC name of [(E)-2-pyren-1-ylethylideneamino]thiourea (CID 91937887) is [(E)-2-pyren-1-ylethylideneamino]thiourea.
What is the SMILES notation for [(E)-2-pyren-1-ylethylideneamino]thiourea?
The canonical SMILES for [(E)-2-pyren-1-ylethylideneamino]thiourea is NC(=S)N/N=C/Cc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of [(E)-2-pyren-1-ylethylideneamino]thiourea?
The InChIKey is BWLDUBOMWPBSKO-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H15N3S/c20-19(23)22-21-11-10-12-4-5-15-7-6-13-2-1-3-14-8-9-16(12)18(15)17(13)14/h1-9,11H,10H2,(H3,20,22,23)/b21-11+.
What are the key properties of [(E)-2-pyren-1-ylethylideneamino]thiourea?
[(E)-2-pyren-1-ylethylideneamino]thiourea has a molecular weight of 317.42 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-pyren-1-ylethylideneamino]thiourea is sourced from PubChem (CID 91937887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).