(benzylideneamino)thiourea

C8H9N3S — CID 691951

IUPAC(benzylideneamino)thiourea
SMILESNC(=S)NN=Cc1ccccc1
InChIInChI=1S/C8H9N3S/c9-8(12)11-10-6-7-4-2-1-3-5-7/h1-6H,(H3,9,11,12)
InChIKeyUYHCMAZIKNVDSX-UHFFFAOYSA-N
MW179.25 g/mol
LogP0.85
Rot. Bonds2

About (benzylideneamino)thiourea

(benzylideneamino)thiourea (PubChem CID 691951) has the molecular formula C8H9N3S and a molecular weight of 179.25 g/mol. Its IUPAC name is (benzylideneamino)thiourea.

Molecular Properties

Compound Name(benzylideneamino)thiourea
PubChem CID691951
Molecular FormulaC8H9N3S
Molecular Weight179.25 g/mol
Exact Mass179.05
IUPAC Name(benzylideneamino)thiourea
SMILESNC(=S)NN=Cc1ccccc1
InChIInChI=1S/C8H9N3S/c9-8(12)11-10-6-7-4-2-1-3-5-7/h1-6H,(H3,9,11,12)
InChIKeyUYHCMAZIKNVDSX-UHFFFAOYSA-N
XLogP0.85
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.25
LogP ≤ 50.85
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 (benzylideneamino)thiourea?
The IUPAC name of (benzylideneamino)thiourea (CID 691951) is (benzylideneamino)thiourea.
What is the SMILES notation for (benzylideneamino)thiourea?
The canonical SMILES for (benzylideneamino)thiourea is NC(=S)NN=Cc1ccccc1.
What is the InChIKey of (benzylideneamino)thiourea?
The InChIKey is UYHCMAZIKNVDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3S/c9-8(12)11-10-6-7-4-2-1-3-5-7/h1-6H,(H3,9,11,12).
What are the key properties of (benzylideneamino)thiourea?
(benzylideneamino)thiourea has a molecular weight of 179.25 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (benzylideneamino)thiourea is sourced from PubChem (CID 691951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).