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

C12H11N5OS — CID 3766627

IUPAC1-[(5-hydroxy-2-pyridinyl)methylideneamino]-3-pyridin-3-ylthiourea
SMILESOc1ccc(C=NNC(=S)Nc2cccnc2)nc1
InChIInChI=1S/C12H11N5OS/c18-11-4-3-9(14-8-11)7-15-17-12(19)16-10-2-1-5-13-6-10/h1-8,18H,(H2,16,17,19)
InChIKeyAIOMOJQIZSJNIB-UHFFFAOYSA-N
MW273.32 g/mol
LogP1.50
Rot. Bonds3

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

1-[(5-hydroxy-2-pyridinyl)methylideneamino]-3-pyridin-3-ylthiourea (PubChem CID 3766627) has the molecular formula C12H11N5OS and a molecular weight of 273.32 g/mol. Its IUPAC name is 1-[(5-hydroxy-2-pyridinyl)methylideneamino]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[(5-hydroxy-2-pyridinyl)methylideneamino]-3-pyridin-3-ylthiourea
PubChem CID3766627
Molecular FormulaC12H11N5OS
Molecular Weight273.32 g/mol
Exact Mass273.07
IUPAC Name1-[(5-hydroxy-2-pyridinyl)methylideneamino]-3-pyridin-3-ylthiourea
SMILESOc1ccc(C=NNC(=S)Nc2cccnc2)nc1
InChIInChI=1S/C12H11N5OS/c18-11-4-3-9(14-8-11)7-15-17-12(19)16-10-2-1-5-13-6-10/h1-8,18H,(H2,16,17,19)
InChIKeyAIOMOJQIZSJNIB-UHFFFAOYSA-N
XLogP1.50
TPSA82.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-pyridin-3-ylthiourea?
The IUPAC name of 1-[(5-hydroxy-2-pyridinyl)methylideneamino]-3-pyridin-3-ylthiourea (CID 3766627) is 1-[(5-hydroxy-2-pyridinyl)methylideneamino]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[(5-hydroxy-2-pyridinyl)methylideneamino]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[(5-hydroxy-2-pyridinyl)methylideneamino]-3-pyridin-3-ylthiourea is Oc1ccc(C=NNC(=S)Nc2cccnc2)nc1.
What is the InChIKey of 1-[(5-hydroxy-2-pyridinyl)methylideneamino]-3-pyridin-3-ylthiourea?
The InChIKey is AIOMOJQIZSJNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5OS/c18-11-4-3-9(14-8-11)7-15-17-12(19)16-10-2-1-5-13-6-10/h1-8,18H,(H2,16,17,19).
What are the key properties of 1-[(5-hydroxy-2-pyridinyl)methylideneamino]-3-pyridin-3-ylthiourea?
1-[(5-hydroxy-2-pyridinyl)methylideneamino]-3-pyridin-3-ylthiourea has a molecular weight of 273.32 g/mol, XLogP of 1.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-hydroxy-2-pyridinyl)methylideneamino]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 3766627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).