2-[1-[(2,5-difluorophenyl)sulfanylmethyl]cyclopropyl]-N'-hydroxyethanimidamide

C12H14F2N2OS — CID 77071291

IUPAC2-[1-[(2,5-difluorophenyl)sulfanylmethyl]cyclopropyl]-N'-hydroxyethanimidamide
SMILESNC(CC1(CSc2cc(F)ccc2F)CC1)=NO
InChIInChI=1S/C12H14F2N2OS/c13-8-1-2-9(14)10(5-8)18-7-12(3-4-12)6-11(15)16-17/h1-2,5,17H,3-4,6-7H2,(H2,15,16)
InChIKeyZRBRQOUDCJDKRW-UHFFFAOYSA-N
MW272.32 g/mol
LogP2.97
Rot. Bonds5

About 2-[1-[(2,5-difluorophenyl)sulfanylmethyl]cyclopropyl]-N'-hydroxyethanimidamide

2-[1-[(2,5-difluorophenyl)sulfanylmethyl]cyclopropyl]-N'-hydroxyethanimidamide (PubChem CID 77071291) has the molecular formula C12H14F2N2OS and a molecular weight of 272.32 g/mol. Its IUPAC name is 2-[1-[(2,5-difluorophenyl)sulfanylmethyl]cyclopropyl]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[1-[(2,5-difluorophenyl)sulfanylmethyl]cyclopropyl]-N'-hydroxyethanimidamide
PubChem CID77071291
Molecular FormulaC12H14F2N2OS
Molecular Weight272.32 g/mol
Exact Mass272.08
IUPAC Name2-[1-[(2,5-difluorophenyl)sulfanylmethyl]cyclopropyl]-N'-hydroxyethanimidamide
SMILESNC(CC1(CSc2cc(F)ccc2F)CC1)=NO
InChIInChI=1S/C12H14F2N2OS/c13-8-1-2-9(14)10(5-8)18-7-12(3-4-12)6-11(15)16-17/h1-2,5,17H,3-4,6-7H2,(H2,15,16)
InChIKeyZRBRQOUDCJDKRW-UHFFFAOYSA-N
XLogP2.97
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[1-[(2,5-difluorophenyl)sulfanylmethyl]cyclopropyl]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[1-[(2,5-difluorophenyl)sulfanylmethyl]cyclopropyl]-N'-hydroxyethanimidamide (CID 77071291) is 2-[1-[(2,5-difluorophenyl)sulfanylmethyl]cyclopropyl]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[1-[(2,5-difluorophenyl)sulfanylmethyl]cyclopropyl]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[1-[(2,5-difluorophenyl)sulfanylmethyl]cyclopropyl]-N'-hydroxyethanimidamide is NC(CC1(CSc2cc(F)ccc2F)CC1)=NO.
What is the InChIKey of 2-[1-[(2,5-difluorophenyl)sulfanylmethyl]cyclopropyl]-N'-hydroxyethanimidamide?
The InChIKey is ZRBRQOUDCJDKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2OS/c13-8-1-2-9(14)10(5-8)18-7-12(3-4-12)6-11(15)16-17/h1-2,5,17H,3-4,6-7H2,(H2,15,16).
What are the key properties of 2-[1-[(2,5-difluorophenyl)sulfanylmethyl]cyclopropyl]-N'-hydroxyethanimidamide?
2-[1-[(2,5-difluorophenyl)sulfanylmethyl]cyclopropyl]-N'-hydroxyethanimidamide has a molecular weight of 272.32 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,5-difluorophenyl)sulfanylmethyl]cyclopropyl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 77071291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).