1-(4-methoxyphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea

C15H16N4OS — CID 6180769

IUPAC1-(4-methoxyphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea
SMILESCOc1ccc(NC(=S)N/N=C(\C)c2ccccn2)cc1
InChIInChI=1S/C15H16N4OS/c1-11(14-5-3-4-10-16-14)18-19-15(21)17-12-6-8-13(20-2)9-7-12/h3-10H,1-2H3,(H2,17,19,21)/b18-11+
InChIKeyBUKLFMWIAUNZPZ-WOJGMQOQSA-N
MW300.39 g/mol
LogP2.80
Rot. Bonds4

About 1-(4-methoxyphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea

1-(4-methoxyphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea (PubChem CID 6180769) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea
PubChem CID6180769
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name1-(4-methoxyphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea
SMILESCOc1ccc(NC(=S)N/N=C(\C)c2ccccn2)cc1
InChIInChI=1S/C15H16N4OS/c1-11(14-5-3-4-10-16-14)18-19-15(21)17-12-6-8-13(20-2)9-7-12/h3-10H,1-2H3,(H2,17,19,21)/b18-11+
InChIKeyBUKLFMWIAUNZPZ-WOJGMQOQSA-N
XLogP2.80
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.80
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-(4-methoxyphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea (CID 6180769) is 1-(4-methoxyphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea is COc1ccc(NC(=S)N/N=C(\C)c2ccccn2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea?
The InChIKey is BUKLFMWIAUNZPZ-WOJGMQOQSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-11(14-5-3-4-10-16-14)18-19-15(21)17-12-6-8-13(20-2)9-7-12/h3-10H,1-2H3,(H2,17,19,21)/b18-11+.
What are the key properties of 1-(4-methoxyphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea?
1-(4-methoxyphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea has a molecular weight of 300.39 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea is sourced from PubChem (CID 6180769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).