[(E)-pyridin-3-ylmethylideneamino]thiourea

C7H8N4S — CID 6474573

IUPAC[(E)-pyridin-3-ylmethylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cccnc1
InChIInChI=1S/C7H8N4S/c8-7(12)11-10-5-6-2-1-3-9-4-6/h1-5H,(H3,8,11,12)/b10-5+
InChIKeyABWLRVJYVVQTGQ-BJMVGYQFSA-N
MW180.24 g/mol
LogP0.25
Rot. Bonds2

About [(E)-pyridin-3-ylmethylideneamino]thiourea

[(E)-pyridin-3-ylmethylideneamino]thiourea (PubChem CID 6474573) has the molecular formula C7H8N4S and a molecular weight of 180.24 g/mol. Its IUPAC name is [(E)-pyridin-3-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-pyridin-3-ylmethylideneamino]thiourea
PubChem CID6474573
Molecular FormulaC7H8N4S
Molecular Weight180.24 g/mol
Exact Mass180.05
IUPAC Name[(E)-pyridin-3-ylmethylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cccnc1
InChIInChI=1S/C7H8N4S/c8-7(12)11-10-5-6-2-1-3-9-4-6/h1-5H,(H3,8,11,12)/b10-5+
InChIKeyABWLRVJYVVQTGQ-BJMVGYQFSA-N
XLogP0.25
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.24
LogP ≤ 50.25
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 [(E)-pyridin-3-ylmethylideneamino]thiourea?
The IUPAC name of [(E)-pyridin-3-ylmethylideneamino]thiourea (CID 6474573) is [(E)-pyridin-3-ylmethylideneamino]thiourea.
What is the SMILES notation for [(E)-pyridin-3-ylmethylideneamino]thiourea?
The canonical SMILES for [(E)-pyridin-3-ylmethylideneamino]thiourea is NC(=S)N/N=C/c1cccnc1.
What is the InChIKey of [(E)-pyridin-3-ylmethylideneamino]thiourea?
The InChIKey is ABWLRVJYVVQTGQ-BJMVGYQFSA-N. The full InChI is InChI=1S/C7H8N4S/c8-7(12)11-10-5-6-2-1-3-9-4-6/h1-5H,(H3,8,11,12)/b10-5+.
What are the key properties of [(E)-pyridin-3-ylmethylideneamino]thiourea?
[(E)-pyridin-3-ylmethylideneamino]thiourea has a molecular weight of 180.24 g/mol, XLogP of 0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-pyridin-3-ylmethylideneamino]thiourea is sourced from PubChem (CID 6474573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).