1-[(4-ethoxyphenyl)methyl]-3-[(E)-pyridin-3-ylmethylideneamino]thiourea

C16H18N4OS — CID 6884165

IUPAC1-[(4-ethoxyphenyl)methyl]-3-[(E)-pyridin-3-ylmethylideneamino]thiourea
SMILESCCOc1ccc(CNC(=S)N/N=C/c2cccnc2)cc1
InChIInChI=1S/C16H18N4OS/c1-2-21-15-7-5-13(6-8-15)11-18-16(22)20-19-12-14-4-3-9-17-10-14/h3-10,12H,2,11H2,1H3,(H2,18,20,22)/b19-12+
InChIKeyZKKBSRURKXEYNQ-XDHOZWIPSA-N
MW314.41 g/mol
LogP2.48
Rot. Bonds6

About 1-[(4-ethoxyphenyl)methyl]-3-[(E)-pyridin-3-ylmethylideneamino]thiourea

1-[(4-ethoxyphenyl)methyl]-3-[(E)-pyridin-3-ylmethylideneamino]thiourea (PubChem CID 6884165) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-3-[(E)-pyridin-3-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methyl]-3-[(E)-pyridin-3-ylmethylideneamino]thiourea
PubChem CID6884165
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name1-[(4-ethoxyphenyl)methyl]-3-[(E)-pyridin-3-ylmethylideneamino]thiourea
SMILESCCOc1ccc(CNC(=S)N/N=C/c2cccnc2)cc1
InChIInChI=1S/C16H18N4OS/c1-2-21-15-7-5-13(6-8-15)11-18-16(22)20-19-12-14-4-3-9-17-10-14/h3-10,12H,2,11H2,1H3,(H2,18,20,22)/b19-12+
InChIKeyZKKBSRURKXEYNQ-XDHOZWIPSA-N
XLogP2.48
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.48
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-ethoxyphenyl)methyl]-3-[(E)-pyridin-3-ylmethylideneamino]thiourea?
The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-[(E)-pyridin-3-ylmethylideneamino]thiourea (CID 6884165) is 1-[(4-ethoxyphenyl)methyl]-3-[(E)-pyridin-3-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-3-[(E)-pyridin-3-ylmethylideneamino]thiourea?
The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-3-[(E)-pyridin-3-ylmethylideneamino]thiourea is CCOc1ccc(CNC(=S)N/N=C/c2cccnc2)cc1.
What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-3-[(E)-pyridin-3-ylmethylideneamino]thiourea?
The InChIKey is ZKKBSRURKXEYNQ-XDHOZWIPSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-2-21-15-7-5-13(6-8-15)11-18-16(22)20-19-12-14-4-3-9-17-10-14/h3-10,12H,2,11H2,1H3,(H2,18,20,22)/b19-12+.
What are the key properties of 1-[(4-ethoxyphenyl)methyl]-3-[(E)-pyridin-3-ylmethylideneamino]thiourea?
1-[(4-ethoxyphenyl)methyl]-3-[(E)-pyridin-3-ylmethylideneamino]thiourea has a molecular weight of 314.41 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methyl]-3-[(E)-pyridin-3-ylmethylideneamino]thiourea is sourced from PubChem (CID 6884165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).