2-N-[[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine

C16H18N6OS — CID 168627389

IUPAC2-N-[[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCCOc1ccc(C=NNc2nc(N)cs2)cc1Cn1cccn1
InChIInChI=1S/C16H18N6OS/c1-2-23-14-5-4-12(8-13(14)10-22-7-3-6-19-22)9-18-21-16-20-15(17)11-24-16/h3-9,11H,2,10,17H2,1H3,(H,20,21)
InChIKeyGBYQDOWNDMVNHP-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.81
Rot. Bonds7

About 2-N-[[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine

2-N-[[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168627389) has the molecular formula C16H18N6OS and a molecular weight of 342.43 g/mol. Its IUPAC name is 2-N-[[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168627389
Molecular FormulaC16H18N6OS
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC Name2-N-[[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCCOc1ccc(C=NNc2nc(N)cs2)cc1Cn1cccn1
InChIInChI=1S/C16H18N6OS/c1-2-23-14-5-4-12(8-13(14)10-22-7-3-6-19-22)9-18-21-16-20-15(17)11-24-16/h3-9,11H,2,10,17H2,1H3,(H,20,21)
InChIKeyGBYQDOWNDMVNHP-UHFFFAOYSA-N
XLogP2.81
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (CID 168627389) is 2-N-[[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is CCOc1ccc(C=NNc2nc(N)cs2)cc1Cn1cccn1.
What is the InChIKey of 2-N-[[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is GBYQDOWNDMVNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS/c1-2-23-14-5-4-12(8-13(14)10-22-7-3-6-19-22)9-18-21-16-20-15(17)11-24-16/h3-9,11H,2,10,17H2,1H3,(H,20,21).
What are the key properties of 2-N-[[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 342.43 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168627389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).