N'-hydroxy-2-[1-[(4-methylsulfanylanilino)methyl]cyclopropyl]ethanimidamide

C13H19N3OS — CID 77071500

IUPACN'-hydroxy-2-[1-[(4-methylsulfanylanilino)methyl]cyclopropyl]ethanimidamide
SMILESCSc1ccc(NCC2(CC(N)=NO)CC2)cc1
InChIInChI=1S/C13H19N3OS/c1-18-11-4-2-10(3-5-11)15-9-13(6-7-13)8-12(14)16-17/h2-5,15,17H,6-9H2,1H3,(H2,14,16)
InChIKeyWWHOUHJOFBEPBI-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.74
Rot. Bonds6

About N'-hydroxy-2-[1-[(4-methylsulfanylanilino)methyl]cyclopropyl]ethanimidamide

N'-hydroxy-2-[1-[(4-methylsulfanylanilino)methyl]cyclopropyl]ethanimidamide (PubChem CID 77071500) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is N'-hydroxy-2-[1-[(4-methylsulfanylanilino)methyl]cyclopropyl]ethanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[1-[(4-methylsulfanylanilino)methyl]cyclopropyl]ethanimidamide
PubChem CID77071500
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC NameN'-hydroxy-2-[1-[(4-methylsulfanylanilino)methyl]cyclopropyl]ethanimidamide
SMILESCSc1ccc(NCC2(CC(N)=NO)CC2)cc1
InChIInChI=1S/C13H19N3OS/c1-18-11-4-2-10(3-5-11)15-9-13(6-7-13)8-12(14)16-17/h2-5,15,17H,6-9H2,1H3,(H2,14,16)
InChIKeyWWHOUHJOFBEPBI-UHFFFAOYSA-N
XLogP2.74
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

2-[1-[(2,6-dimethylanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77070554
N'-hydroxy-2-[1-[(3-iodoanilino)methyl]cyclopropyl]ethanimidamide
CID 77071007
2-[1-[(3-bromo-5-methylanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 107584109
N'-hydroxy-2-[1-[(2,3,4-trifluoroanilino)methyl]cyclopropyl]ethanimidamide
CID 77071786
1-[(4-methylsulfanylanilino)methyl]cyclohexan-1-ol
CID 60899212
methyl 1-[(4-methylsulfanylanilino)methyl]cyclopropane-1-carboxylate
CID 115247440
N'-hydroxy-2,2-dimethyl-4-(4-methylsulfanylanilino)butanimidamide
CID 77061906
2-[1-[(2,5-dimethoxyanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77071796
2-[1-[(5-bromo-2-chloroanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77070556
N'-(4-methylsulfanylphenyl)methanediamine
CID 115225438
N'-hydroxy-2-[1-[[(2-hydroxy-2-methylpropyl)amino]methyl]cyclopropyl]ethanimidamide
CID 77071320
N'-hydroxy-2-[1-[[[(1S)-1-phenylethyl]amino]methyl]cyclopropyl]ethanimidamide
CID 79009132

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[1-[(4-methylsulfanylanilino)methyl]cyclopropyl]ethanimidamide?
The IUPAC name of N'-hydroxy-2-[1-[(4-methylsulfanylanilino)methyl]cyclopropyl]ethanimidamide (CID 77071500) is N'-hydroxy-2-[1-[(4-methylsulfanylanilino)methyl]cyclopropyl]ethanimidamide.
What is the SMILES notation for N'-hydroxy-2-[1-[(4-methylsulfanylanilino)methyl]cyclopropyl]ethanimidamide?
The canonical SMILES for N'-hydroxy-2-[1-[(4-methylsulfanylanilino)methyl]cyclopropyl]ethanimidamide is CSc1ccc(NCC2(CC(N)=NO)CC2)cc1.
What is the InChIKey of N'-hydroxy-2-[1-[(4-methylsulfanylanilino)methyl]cyclopropyl]ethanimidamide?
The InChIKey is WWHOUHJOFBEPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-18-11-4-2-10(3-5-11)15-9-13(6-7-13)8-12(14)16-17/h2-5,15,17H,6-9H2,1H3,(H2,14,16).
What are the key properties of N'-hydroxy-2-[1-[(4-methylsulfanylanilino)methyl]cyclopropyl]ethanimidamide?
N'-hydroxy-2-[1-[(4-methylsulfanylanilino)methyl]cyclopropyl]ethanimidamide has a molecular weight of 265.38 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[1-[(4-methylsulfanylanilino)methyl]cyclopropyl]ethanimidamide is sourced from PubChem (CID 77071500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).