N'-hydroxy-3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide

C13H20N2OS — CID 55117637

IUPACN'-hydroxy-3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide
SMILESCC(C)CSC(C/C(N)=N/O)c1ccccc1
InChIInChI=1S/C13H20N2OS/c1-10(2)9-17-12(8-13(14)15-16)11-6-4-3-5-7-11/h3-7,10,12,16H,8-9H2,1-2H3,(H2,14,15)
InChIKeyPBUOAPIKEDWSRH-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.25
Rot. Bonds6

About N'-hydroxy-3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide

N'-hydroxy-3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide (PubChem CID 55117637) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is N'-hydroxy-3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide
PubChem CID55117637
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC NameN'-hydroxy-3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide
SMILESCC(C)CSC(C/C(N)=N/O)c1ccccc1
InChIInChI=1S/C13H20N2OS/c1-10(2)9-17-12(8-13(14)15-16)11-6-4-3-5-7-11/h3-7,10,12,16H,8-9H2,1-2H3,(H2,14,15)
InChIKeyPBUOAPIKEDWSRH-UHFFFAOYSA-N
XLogP3.25
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.25
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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Related Compounds

N'-hydroxy-3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide
CID 76949117
3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide
CID 62779114
N'-hydroxy-3-phenyl-3-(propan-2-ylamino)propanimidamide
CID 77026633
3-(benzhydrylamino)-N'-hydroxybutanimidamide
CID 77028150
N'-hydroxy-3-[methyl(2-methylbutyl)amino]-3-phenylpropanimidamide
CID 76949179
1-(2-methylpropylsulfanyl)ethylbenzene
CID 126656932
3-[ethyl(methyl)amino]-N'-hydroxy-3-phenylpropanimidamide
CID 76949093
N'-hydroxy-3-(3-hydroxybutylamino)-3-phenylpropanimidamide
CID 77050252
N'-hydroxy-3-[methyl(pentan-3-yl)amino]-3-phenylpropanimidamide
CID 76949064
N'-hydroxy-3-phenyl-3-propoxypropanimidamide
CID 115001465
N'-hydroxy-2-(2-methylpropylsulfanyl)ethanimidamide
CID 43113939
3-(1-cyclopropylethylamino)-N'-hydroxy-3-phenylpropanimidamide
CID 77029618

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide?
The IUPAC name of N'-hydroxy-3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide (CID 55117637) is N'-hydroxy-3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide.
What is the SMILES notation for N'-hydroxy-3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide?
The canonical SMILES for N'-hydroxy-3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide is CC(C)CSC(C/C(N)=N/O)c1ccccc1.
What is the InChIKey of N'-hydroxy-3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide?
The InChIKey is PBUOAPIKEDWSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-10(2)9-17-12(8-13(14)15-16)11-6-4-3-5-7-11/h3-7,10,12,16H,8-9H2,1-2H3,(H2,14,15).
What are the key properties of N'-hydroxy-3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide?
N'-hydroxy-3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide has a molecular weight of 252.38 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide is sourced from PubChem (CID 55117637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).