1-[(5-hydroxy-2-pyridinyl)methylideneamino]-3-phenylthiourea

C13H12N4OS — CID 3329253

IUPAC1-[(5-hydroxy-2-pyridinyl)methylideneamino]-3-phenylthiourea
SMILESOc1ccc(C=NNC(=S)Nc2ccccc2)nc1
InChIInChI=1S/C13H12N4OS/c18-12-7-6-11(14-9-12)8-15-17-13(19)16-10-4-2-1-3-5-10/h1-9,18H,(H2,16,17,19)
InChIKeyGFLMEFXWINCBTI-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.11
Rot. Bonds3

About 1-[(5-hydroxy-2-pyridinyl)methylideneamino]-3-phenylthiourea

1-[(5-hydroxy-2-pyridinyl)methylideneamino]-3-phenylthiourea (PubChem CID 3329253) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 1-[(5-hydroxy-2-pyridinyl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(5-hydroxy-2-pyridinyl)methylideneamino]-3-phenylthiourea
PubChem CID3329253
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name1-[(5-hydroxy-2-pyridinyl)methylideneamino]-3-phenylthiourea
SMILESOc1ccc(C=NNC(=S)Nc2ccccc2)nc1
InChIInChI=1S/C13H12N4OS/c18-12-7-6-11(14-9-12)8-15-17-13(19)16-10-4-2-1-3-5-10/h1-9,18H,(H2,16,17,19)
InChIKeyGFLMEFXWINCBTI-UHFFFAOYSA-N
XLogP2.11
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(5-hydroxy-2-pyridinyl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(5-hydroxy-2-pyridinyl)methylideneamino]-3-phenylthiourea (CID 3329253) is 1-[(5-hydroxy-2-pyridinyl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(5-hydroxy-2-pyridinyl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(5-hydroxy-2-pyridinyl)methylideneamino]-3-phenylthiourea is Oc1ccc(C=NNC(=S)Nc2ccccc2)nc1.
What is the InChIKey of 1-[(5-hydroxy-2-pyridinyl)methylideneamino]-3-phenylthiourea?
The InChIKey is GFLMEFXWINCBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c18-12-7-6-11(14-9-12)8-15-17-13(19)16-10-4-2-1-3-5-10/h1-9,18H,(H2,16,17,19).
What are the key properties of 1-[(5-hydroxy-2-pyridinyl)methylideneamino]-3-phenylthiourea?
1-[(5-hydroxy-2-pyridinyl)methylideneamino]-3-phenylthiourea has a molecular weight of 272.33 g/mol, XLogP of 2.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-hydroxy-2-pyridinyl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 3329253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).