1-pyridin-3-yl-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea

C13H13N5S — CID 90674537

IUPAC1-pyridin-3-yl-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea
SMILESC/C(=N\NC(=S)Nc1cccnc1)c1ccccn1
InChIInChI=1S/C13H13N5S/c1-10(12-6-2-3-8-15-12)17-18-13(19)16-11-5-4-7-14-9-11/h2-9H,1H3,(H2,16,18,19)/b17-10+
InChIKeyAMYBHAGDZMECDR-LICLKQGHSA-N
MW271.35 g/mol
LogP2.19
Rot. Bonds3

About 1-pyridin-3-yl-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea

1-pyridin-3-yl-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea (PubChem CID 90674537) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is 1-pyridin-3-yl-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea.

Molecular Properties

Compound Name1-pyridin-3-yl-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea
PubChem CID90674537
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC Name1-pyridin-3-yl-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea
SMILESC/C(=N\NC(=S)Nc1cccnc1)c1ccccn1
InChIInChI=1S/C13H13N5S/c1-10(12-6-2-3-8-15-12)17-18-13(19)16-11-5-4-7-14-9-11/h2-9H,1H3,(H2,16,18,19)/b17-10+
InChIKeyAMYBHAGDZMECDR-LICLKQGHSA-N
XLogP2.19
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.19
H-Bond Donors ≤ 52
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-pyridin-3-yl-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea?
The IUPAC name of 1-pyridin-3-yl-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea (CID 90674537) is 1-pyridin-3-yl-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea.
What is the SMILES notation for 1-pyridin-3-yl-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea?
The canonical SMILES for 1-pyridin-3-yl-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea is C/C(=N\NC(=S)Nc1cccnc1)c1ccccn1.
What is the InChIKey of 1-pyridin-3-yl-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea?
The InChIKey is AMYBHAGDZMECDR-LICLKQGHSA-N. The full InChI is InChI=1S/C13H13N5S/c1-10(12-6-2-3-8-15-12)17-18-13(19)16-11-5-4-7-14-9-11/h2-9H,1H3,(H2,16,18,19)/b17-10+.
What are the key properties of 1-pyridin-3-yl-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea?
1-pyridin-3-yl-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea has a molecular weight of 271.35 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-yl-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea is sourced from PubChem (CID 90674537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).