N'-hydroxy-1-(1,3-thiazol-5-ylmethyl)pyrrolidine-2-carboximidamide

C9H14N4OS — CID 103953989

IUPACN'-hydroxy-1-(1,3-thiazol-5-ylmethyl)pyrrolidine-2-carboximidamide
SMILESNC(=NO)C1CCCN1Cc1cncs1
InChIInChI=1S/C9H14N4OS/c10-9(12-14)8-2-1-3-13(8)5-7-4-11-6-15-7/h4,6,8,14H,1-3,5H2,(H2,10,12)
InChIKeyKMOHYGBIORGQDW-UHFFFAOYSA-N
MW226.30 g/mol
LogP0.85
Rot. Bonds3

About N'-hydroxy-1-(1,3-thiazol-5-ylmethyl)pyrrolidine-2-carboximidamide

N'-hydroxy-1-(1,3-thiazol-5-ylmethyl)pyrrolidine-2-carboximidamide (PubChem CID 103953989) has the molecular formula C9H14N4OS and a molecular weight of 226.30 g/mol. Its IUPAC name is N'-hydroxy-1-(1,3-thiazol-5-ylmethyl)pyrrolidine-2-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-1-(1,3-thiazol-5-ylmethyl)pyrrolidine-2-carboximidamide
PubChem CID103953989
Molecular FormulaC9H14N4OS
Molecular Weight226.30 g/mol
Exact Mass226.09
IUPAC NameN'-hydroxy-1-(1,3-thiazol-5-ylmethyl)pyrrolidine-2-carboximidamide
SMILESNC(=NO)C1CCCN1Cc1cncs1
InChIInChI=1S/C9H14N4OS/c10-9(12-14)8-2-1-3-13(8)5-7-4-11-6-15-7/h4,6,8,14H,1-3,5H2,(H2,10,12)
InChIKeyKMOHYGBIORGQDW-UHFFFAOYSA-N
XLogP0.85
TPSA74.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.85
H-Bond Donors ≤ 52
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-1-(1,3-thiazol-5-ylmethyl)pyrrolidine-2-carboximidamide?
The IUPAC name of N'-hydroxy-1-(1,3-thiazol-5-ylmethyl)pyrrolidine-2-carboximidamide (CID 103953989) is N'-hydroxy-1-(1,3-thiazol-5-ylmethyl)pyrrolidine-2-carboximidamide.
What is the SMILES notation for N'-hydroxy-1-(1,3-thiazol-5-ylmethyl)pyrrolidine-2-carboximidamide?
The canonical SMILES for N'-hydroxy-1-(1,3-thiazol-5-ylmethyl)pyrrolidine-2-carboximidamide is NC(=NO)C1CCCN1Cc1cncs1.
What is the InChIKey of N'-hydroxy-1-(1,3-thiazol-5-ylmethyl)pyrrolidine-2-carboximidamide?
The InChIKey is KMOHYGBIORGQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS/c10-9(12-14)8-2-1-3-13(8)5-7-4-11-6-15-7/h4,6,8,14H,1-3,5H2,(H2,10,12).
What are the key properties of N'-hydroxy-1-(1,3-thiazol-5-ylmethyl)pyrrolidine-2-carboximidamide?
N'-hydroxy-1-(1,3-thiazol-5-ylmethyl)pyrrolidine-2-carboximidamide has a molecular weight of 226.30 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-1-(1,3-thiazol-5-ylmethyl)pyrrolidine-2-carboximidamide is sourced from PubChem (CID 103953989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).