1,3-bis(benzylideneamino)thiourea

C15H14N4S — CID 959244

IUPAC1,3-bis(benzylideneamino)thiourea
SMILESS=C(NN=Cc1ccccc1)NN=Cc1ccccc1
InChIInChI=1S/C15H14N4S/c20-15(18-16-11-13-7-3-1-4-8-13)19-17-12-14-9-5-2-6-10-14/h1-12H,(H2,18,19,20)
InChIKeyQYIDDDFCXHCQEH-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.52
Rot. Bonds4

About 1,3-bis(benzylideneamino)thiourea

1,3-bis(benzylideneamino)thiourea (PubChem CID 959244) has the molecular formula C15H14N4S and a molecular weight of 282.37 g/mol. Its IUPAC name is 1,3-bis(benzylideneamino)thiourea.

Molecular Properties

Compound Name1,3-bis(benzylideneamino)thiourea
PubChem CID959244
Molecular FormulaC15H14N4S
Molecular Weight282.37 g/mol
Exact Mass282.09
IUPAC Name1,3-bis(benzylideneamino)thiourea
SMILESS=C(NN=Cc1ccccc1)NN=Cc1ccccc1
InChIInChI=1S/C15H14N4S/c20-15(18-16-11-13-7-3-1-4-8-13)19-17-12-14-9-5-2-6-10-14/h1-12H,(H2,18,19,20)
InChIKeyQYIDDDFCXHCQEH-UHFFFAOYSA-N
XLogP2.52
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1,3-bis(benzylideneamino)thiourea?
The IUPAC name of 1,3-bis(benzylideneamino)thiourea (CID 959244) is 1,3-bis(benzylideneamino)thiourea.
What is the SMILES notation for 1,3-bis(benzylideneamino)thiourea?
The canonical SMILES for 1,3-bis(benzylideneamino)thiourea is S=C(NN=Cc1ccccc1)NN=Cc1ccccc1.
What is the InChIKey of 1,3-bis(benzylideneamino)thiourea?
The InChIKey is QYIDDDFCXHCQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4S/c20-15(18-16-11-13-7-3-1-4-8-13)19-17-12-14-9-5-2-6-10-14/h1-12H,(H2,18,19,20).
What are the key properties of 1,3-bis(benzylideneamino)thiourea?
1,3-bis(benzylideneamino)thiourea has a molecular weight of 282.37 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(benzylideneamino)thiourea is sourced from PubChem (CID 959244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).