N'-hydroxy-2-[1-[(3-methylphenyl)sulfanylmethyl]cyclopropyl]ethanimidamide

C13H18N2OS — CID 77070796

IUPACN'-hydroxy-2-[1-[(3-methylphenyl)sulfanylmethyl]cyclopropyl]ethanimidamide
SMILESCc1cccc(SCC2(CC(N)=NO)CC2)c1
InChIInChI=1S/C13H18N2OS/c1-10-3-2-4-11(7-10)17-9-13(5-6-13)8-12(14)15-16/h2-4,7,16H,5-6,8-9H2,1H3,(H2,14,15)
InChIKeyRGNDFXUKTDENKT-UHFFFAOYSA-N
MW250.37 g/mol
LogP3.00
Rot. Bonds5

About N'-hydroxy-2-[1-[(3-methylphenyl)sulfanylmethyl]cyclopropyl]ethanimidamide

N'-hydroxy-2-[1-[(3-methylphenyl)sulfanylmethyl]cyclopropyl]ethanimidamide (PubChem CID 77070796) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is N'-hydroxy-2-[1-[(3-methylphenyl)sulfanylmethyl]cyclopropyl]ethanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[1-[(3-methylphenyl)sulfanylmethyl]cyclopropyl]ethanimidamide
PubChem CID77070796
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC NameN'-hydroxy-2-[1-[(3-methylphenyl)sulfanylmethyl]cyclopropyl]ethanimidamide
SMILESCc1cccc(SCC2(CC(N)=NO)CC2)c1
InChIInChI=1S/C13H18N2OS/c1-10-3-2-4-11(7-10)17-9-13(5-6-13)8-12(14)15-16/h2-4,7,16H,5-6,8-9H2,1H3,(H2,14,15)
InChIKeyRGNDFXUKTDENKT-UHFFFAOYSA-N
XLogP3.00
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 53.00
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 N'-hydroxy-2-[1-[(3-methylphenyl)sulfanylmethyl]cyclopropyl]ethanimidamide?
The IUPAC name of N'-hydroxy-2-[1-[(3-methylphenyl)sulfanylmethyl]cyclopropyl]ethanimidamide (CID 77070796) is N'-hydroxy-2-[1-[(3-methylphenyl)sulfanylmethyl]cyclopropyl]ethanimidamide.
What is the SMILES notation for N'-hydroxy-2-[1-[(3-methylphenyl)sulfanylmethyl]cyclopropyl]ethanimidamide?
The canonical SMILES for N'-hydroxy-2-[1-[(3-methylphenyl)sulfanylmethyl]cyclopropyl]ethanimidamide is Cc1cccc(SCC2(CC(N)=NO)CC2)c1.
What is the InChIKey of N'-hydroxy-2-[1-[(3-methylphenyl)sulfanylmethyl]cyclopropyl]ethanimidamide?
The InChIKey is RGNDFXUKTDENKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-10-3-2-4-11(7-10)17-9-13(5-6-13)8-12(14)15-16/h2-4,7,16H,5-6,8-9H2,1H3,(H2,14,15).
What are the key properties of N'-hydroxy-2-[1-[(3-methylphenyl)sulfanylmethyl]cyclopropyl]ethanimidamide?
N'-hydroxy-2-[1-[(3-methylphenyl)sulfanylmethyl]cyclopropyl]ethanimidamide has a molecular weight of 250.37 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[1-[(3-methylphenyl)sulfanylmethyl]cyclopropyl]ethanimidamide is sourced from PubChem (CID 77070796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).