1-phenyl-3-[(E)-pyridin-2-ylmethylideneamino]thiourea

C13H12N4S — CID 6810304

IUPAC1-phenyl-3-[(E)-pyridin-2-ylmethylideneamino]thiourea
SMILESS=C(N/N=C/c1ccccn1)Nc1ccccc1
InChIInChI=1S/C13H12N4S/c18-13(16-11-6-2-1-3-7-11)17-15-10-12-8-4-5-9-14-12/h1-10H,(H2,16,17,18)/b15-10+
InChIKeyJHWPKWSWTSDZLG-XNTDXEJSSA-N
MW256.33 g/mol
LogP2.40
Rot. Bonds3

About 1-phenyl-3-[(E)-pyridin-2-ylmethylideneamino]thiourea

1-phenyl-3-[(E)-pyridin-2-ylmethylideneamino]thiourea (PubChem CID 6810304) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 1-phenyl-3-[(E)-pyridin-2-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[(E)-pyridin-2-ylmethylideneamino]thiourea
PubChem CID6810304
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name1-phenyl-3-[(E)-pyridin-2-ylmethylideneamino]thiourea
SMILESS=C(N/N=C/c1ccccn1)Nc1ccccc1
InChIInChI=1S/C13H12N4S/c18-13(16-11-6-2-1-3-7-11)17-15-10-12-8-4-5-9-14-12/h1-10H,(H2,16,17,18)/b15-10+
InChIKeyJHWPKWSWTSDZLG-XNTDXEJSSA-N
XLogP2.40
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.40
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-phenyl-3-[(E)-pyridin-2-ylmethylideneamino]thiourea?
The IUPAC name of 1-phenyl-3-[(E)-pyridin-2-ylmethylideneamino]thiourea (CID 6810304) is 1-phenyl-3-[(E)-pyridin-2-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-phenyl-3-[(E)-pyridin-2-ylmethylideneamino]thiourea?
The canonical SMILES for 1-phenyl-3-[(E)-pyridin-2-ylmethylideneamino]thiourea is S=C(N/N=C/c1ccccn1)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[(E)-pyridin-2-ylmethylideneamino]thiourea?
The InChIKey is JHWPKWSWTSDZLG-XNTDXEJSSA-N. The full InChI is InChI=1S/C13H12N4S/c18-13(16-11-6-2-1-3-7-11)17-15-10-12-8-4-5-9-14-12/h1-10H,(H2,16,17,18)/b15-10+.
What are the key properties of 1-phenyl-3-[(E)-pyridin-2-ylmethylideneamino]thiourea?
1-phenyl-3-[(E)-pyridin-2-ylmethylideneamino]thiourea has a molecular weight of 256.33 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[(E)-pyridin-2-ylmethylideneamino]thiourea is sourced from PubChem (CID 6810304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).