N-(3-fluoro-4-hydroxyphenyl)-N'-[2-formyl-5-(3-hydroxybut-1-ynyl)thiophen-3-yl]methanimidamide

C16H13FN2O3S — CID 89337288

IUPACN-(3-fluoro-4-hydroxyphenyl)-N'-[2-formyl-5-(3-hydroxybut-1-ynyl)thiophen-3-yl]methanimidamide
SMILESCC(O)C#Cc1cc(/N=C/Nc2ccc(O)c(F)c2)c(C=O)s1
InChIInChI=1S/C16H13FN2O3S/c1-10(21)2-4-12-7-14(16(8-20)23-12)19-9-18-11-3-5-15(22)13(17)6-11/h3,5-10,21-22H,1H3,(H,18,19)
InChIKeyHGFIQJKWUUNYOS-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.91
Rot. Bonds4

About N-(3-fluoro-4-hydroxyphenyl)-N'-[2-formyl-5-(3-hydroxybut-1-ynyl)thiophen-3-yl]methanimidamide

N-(3-fluoro-4-hydroxyphenyl)-N'-[2-formyl-5-(3-hydroxybut-1-ynyl)thiophen-3-yl]methanimidamide (PubChem CID 89337288) has the molecular formula C16H13FN2O3S and a molecular weight of 332.36 g/mol. Its IUPAC name is N-(3-fluoro-4-hydroxyphenyl)-N'-[2-formyl-5-(3-hydroxybut-1-ynyl)thiophen-3-yl]methanimidamide.

Molecular Properties

Compound NameN-(3-fluoro-4-hydroxyphenyl)-N'-[2-formyl-5-(3-hydroxybut-1-ynyl)thiophen-3-yl]methanimidamide
PubChem CID89337288
Molecular FormulaC16H13FN2O3S
Molecular Weight332.36 g/mol
Exact Mass332.06
IUPAC NameN-(3-fluoro-4-hydroxyphenyl)-N'-[2-formyl-5-(3-hydroxybut-1-ynyl)thiophen-3-yl]methanimidamide
SMILESCC(O)C#Cc1cc(/N=C/Nc2ccc(O)c(F)c2)c(C=O)s1
InChIInChI=1S/C16H13FN2O3S/c1-10(21)2-4-12-7-14(16(8-20)23-12)19-9-18-11-3-5-15(22)13(17)6-11/h3,5-10,21-22H,1H3,(H,18,19)
InChIKeyHGFIQJKWUUNYOS-UHFFFAOYSA-N
XLogP2.91
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-hydroxyphenyl)-N'-[2-formyl-5-(3-hydroxybut-1-ynyl)thiophen-3-yl]methanimidamide?
The IUPAC name of N-(3-fluoro-4-hydroxyphenyl)-N'-[2-formyl-5-(3-hydroxybut-1-ynyl)thiophen-3-yl]methanimidamide (CID 89337288) is N-(3-fluoro-4-hydroxyphenyl)-N'-[2-formyl-5-(3-hydroxybut-1-ynyl)thiophen-3-yl]methanimidamide.
What is the SMILES notation for N-(3-fluoro-4-hydroxyphenyl)-N'-[2-formyl-5-(3-hydroxybut-1-ynyl)thiophen-3-yl]methanimidamide?
The canonical SMILES for N-(3-fluoro-4-hydroxyphenyl)-N'-[2-formyl-5-(3-hydroxybut-1-ynyl)thiophen-3-yl]methanimidamide is CC(O)C#Cc1cc(/N=C/Nc2ccc(O)c(F)c2)c(C=O)s1.
What is the InChIKey of N-(3-fluoro-4-hydroxyphenyl)-N'-[2-formyl-5-(3-hydroxybut-1-ynyl)thiophen-3-yl]methanimidamide?
The InChIKey is HGFIQJKWUUNYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3S/c1-10(21)2-4-12-7-14(16(8-20)23-12)19-9-18-11-3-5-15(22)13(17)6-11/h3,5-10,21-22H,1H3,(H,18,19).
What are the key properties of N-(3-fluoro-4-hydroxyphenyl)-N'-[2-formyl-5-(3-hydroxybut-1-ynyl)thiophen-3-yl]methanimidamide?
N-(3-fluoro-4-hydroxyphenyl)-N'-[2-formyl-5-(3-hydroxybut-1-ynyl)thiophen-3-yl]methanimidamide has a molecular weight of 332.36 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-hydroxyphenyl)-N'-[2-formyl-5-(3-hydroxybut-1-ynyl)thiophen-3-yl]methanimidamide is sourced from PubChem (CID 89337288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).