4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide

C14H15ClFN3OS — CID 106034153

IUPAC4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(CNCCc2ccc(Cl)s2)c(F)c1
InChIInChI=1S/C14H15ClFN3OS/c15-13-4-3-11(21-13)5-6-18-8-10-2-1-9(7-12(10)16)14(17)19-20/h1-4,7,18,20H,5-6,8H2,(H2,17,19)
InChIKeyXWIGNNDQJCSUTC-UHFFFAOYSA-N
MW327.81 g/mol
LogP2.97
Rot. Bonds6

About 4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide

4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 106034153) has the molecular formula C14H15ClFN3OS and a molecular weight of 327.81 g/mol. Its IUPAC name is 4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID106034153
Molecular FormulaC14H15ClFN3OS
Molecular Weight327.81 g/mol
Exact Mass327.06
IUPAC Name4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(CNCCc2ccc(Cl)s2)c(F)c1
InChIInChI=1S/C14H15ClFN3OS/c15-13-4-3-11(21-13)5-6-18-8-10-2-1-9(7-12(10)16)14(17)19-20/h1-4,7,18,20H,5-6,8H2,(H2,17,19)
InChIKeyXWIGNNDQJCSUTC-UHFFFAOYSA-N
XLogP2.97
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-2-fluorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine
CID 106042182
4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482916
3-fluoro-N'-hydroxy-4-[(6-hydroxyhexylamino)methyl]benzenecarboximidamide
CID 107853275
3-fluoro-N'-hydroxy-4-[[2-(oxolan-2-yl)ethylamino]methyl]benzenecarboximidamide
CID 77031208
3-fluoro-N'-hydroxy-4-[(3-methylsulfonylpropylamino)methyl]benzenecarboximidamide
CID 77031947
3-fluoro-N'-hydroxy-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]benzenecarboximidamide
CID 77031672
4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026658
3-fluoro-N'-hydroxy-4-[(3-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide
CID 77031243
4-[(cyclopentylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77030237
3-chloro-N'-hydroxy-4-[(2-hydroxyethylamino)methyl]benzenecarboximidamide
CID 102667080
3-chloro-4-[(3-fluoropropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 114267018
3-fluoro-N'-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]benzenecarboximidamide
CID 106293141

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide (CID 106034153) is 4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide is N/C(=N/O)c1ccc(CNCCc2ccc(Cl)s2)c(F)c1.
What is the InChIKey of 4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is XWIGNNDQJCSUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3OS/c15-13-4-3-11(21-13)5-6-18-8-10-2-1-9(7-12(10)16)14(17)19-20/h1-4,7,18,20H,5-6,8H2,(H2,17,19).
What are the key properties of 4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 327.81 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 106034153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).