[(3-amino-2-pyridinyl)methylideneamino]thiourea

C7H9N5S — CID 3006315

IUPAC[(3-amino-2-pyridinyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ncccc1N
InChIInChI=1S/C7H9N5S/c8-5-2-1-3-10-6(5)4-11-12-7(9)13/h1-4H,8H2,(H3,9,12,13)
InChIKeyXMYKNCNAZKMVQN-UHFFFAOYSA-N
MW195.25 g/mol
LogP-0.17
Rot. Bonds2

About [(3-amino-2-pyridinyl)methylideneamino]thiourea

[(3-amino-2-pyridinyl)methylideneamino]thiourea (PubChem CID 3006315) has the molecular formula C7H9N5S and a molecular weight of 195.25 g/mol. Its IUPAC name is [(3-amino-2-pyridinyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(3-amino-2-pyridinyl)methylideneamino]thiourea
PubChem CID3006315
Molecular FormulaC7H9N5S
Molecular Weight195.25 g/mol
Exact Mass195.06
IUPAC Name[(3-amino-2-pyridinyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ncccc1N
InChIInChI=1S/C7H9N5S/c8-5-2-1-3-10-6(5)4-11-12-7(9)13/h1-4H,8H2,(H3,9,12,13)
InChIKeyXMYKNCNAZKMVQN-UHFFFAOYSA-N
XLogP-0.17
TPSA89.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 5-0.17
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 [(3-amino-2-pyridinyl)methylideneamino]thiourea?
The IUPAC name of [(3-amino-2-pyridinyl)methylideneamino]thiourea (CID 3006315) is [(3-amino-2-pyridinyl)methylideneamino]thiourea.
What is the SMILES notation for [(3-amino-2-pyridinyl)methylideneamino]thiourea?
The canonical SMILES for [(3-amino-2-pyridinyl)methylideneamino]thiourea is NC(=S)NN=Cc1ncccc1N.
What is the InChIKey of [(3-amino-2-pyridinyl)methylideneamino]thiourea?
The InChIKey is XMYKNCNAZKMVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5S/c8-5-2-1-3-10-6(5)4-11-12-7(9)13/h1-4H,8H2,(H3,9,12,13).
What are the key properties of [(3-amino-2-pyridinyl)methylideneamino]thiourea?
[(3-amino-2-pyridinyl)methylideneamino]thiourea has a molecular weight of 195.25 g/mol, XLogP of -0.17, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-amino-2-pyridinyl)methylideneamino]thiourea is sourced from PubChem (CID 3006315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).