N'-hydroxy-2-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide

C14H18N4OS — CID 77045231

IUPACN'-hydroxy-2-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide
SMILESCCC(NCc1ccccc1C(N)=NO)c1nccs1
InChIInChI=1S/C14H18N4OS/c1-2-12(14-16-7-8-20-14)17-9-10-5-3-4-6-11(10)13(15)18-19/h3-8,12,17,19H,2,9H2,1H3,(H2,15,18)
InChIKeyAMQRYQGOHWMOPG-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.48
Rot. Bonds6

About N'-hydroxy-2-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide

N'-hydroxy-2-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide (PubChem CID 77045231) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is N'-hydroxy-2-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide
PubChem CID77045231
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC NameN'-hydroxy-2-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide
SMILESCCC(NCc1ccccc1C(N)=NO)c1nccs1
InChIInChI=1S/C14H18N4OS/c1-2-12(14-16-7-8-20-14)17-9-10-5-3-4-6-11(10)13(15)18-19/h3-8,12,17,19H,2,9H2,1H3,(H2,15,18)
InChIKeyAMQRYQGOHWMOPG-UHFFFAOYSA-N
XLogP2.48
TPSA83.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide (CID 77045231) is N'-hydroxy-2-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide is CCC(NCc1ccccc1C(N)=NO)c1nccs1.
What is the InChIKey of N'-hydroxy-2-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide?
The InChIKey is AMQRYQGOHWMOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-2-12(14-16-7-8-20-14)17-9-10-5-3-4-6-11(10)13(15)18-19/h3-8,12,17,19H,2,9H2,1H3,(H2,15,18).
What are the key properties of N'-hydroxy-2-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide?
N'-hydroxy-2-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide has a molecular weight of 290.39 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide is sourced from PubChem (CID 77045231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).