N'-hydroxy-3-(4-propan-2-ylphenyl)sulfanylbutanimidamide

C13H20N2OS — CID 54944999

IUPACN'-hydroxy-3-(4-propan-2-ylphenyl)sulfanylbutanimidamide
SMILESCC(C/C(N)=N/O)Sc1ccc(C(C)C)cc1
InChIInChI=1S/C13H20N2OS/c1-9(2)11-4-6-12(7-5-11)17-10(3)8-13(14)15-16/h4-7,9-10,16H,8H2,1-3H3,(H2,14,15)
InChIKeyXVHAIQUGONVZKI-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.43
Rot. Bonds5

About N'-hydroxy-3-(4-propan-2-ylphenyl)sulfanylbutanimidamide

N'-hydroxy-3-(4-propan-2-ylphenyl)sulfanylbutanimidamide (PubChem CID 54944999) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is N'-hydroxy-3-(4-propan-2-ylphenyl)sulfanylbutanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-(4-propan-2-ylphenyl)sulfanylbutanimidamide
PubChem CID54944999
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC NameN'-hydroxy-3-(4-propan-2-ylphenyl)sulfanylbutanimidamide
SMILESCC(C/C(N)=N/O)Sc1ccc(C(C)C)cc1
InChIInChI=1S/C13H20N2OS/c1-9(2)11-4-6-12(7-5-11)17-10(3)8-13(14)15-16/h4-7,9-10,16H,8H2,1-3H3,(H2,14,15)
InChIKeyXVHAIQUGONVZKI-UHFFFAOYSA-N
XLogP3.43
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.43
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-(4-propan-2-ylphenyl)sulfanylpentanimidamide
CID 43368988
3-(4-tert-butylphenyl)sulfanyl-N'-hydroxybutanimidamide
CID 54945140
N'-hydroxy-5-(4-propan-2-ylphenyl)sulfanylpentanimidamide
CID 54966132
3-(2,4-difluorophenyl)sulfanyl-N'-hydroxybutanimidamide
CID 76883620
2-amino-1-(4-propan-2-ylphenyl)sulfanylethanol
CID 117034672
3-amino-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
CID 117034739
N'-hydroxy-3-(1,3-thiazol-2-ylsulfanyl)butanimidamide
CID 61218176
2-methyl-N-[2-(4-propan-2-ylphenyl)sulfanylpropyl]propan-1-amine
CID 55195921
2-(ethylamino)-2-methyl-4-(4-propan-2-ylphenyl)sulfanylpentanamide
CID 64711254
3-(1,3-benzoxazol-2-ylsulfanyl)-N'-hydroxybutanimidamide
CID 54945094
N'-hydroxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide
CID 76950750
(3S)-3-(4-chlorophenyl)-N',3-dihydroxypropanimidamide
CID 159122040

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-(4-propan-2-ylphenyl)sulfanylbutanimidamide?
The IUPAC name of N'-hydroxy-3-(4-propan-2-ylphenyl)sulfanylbutanimidamide (CID 54944999) is N'-hydroxy-3-(4-propan-2-ylphenyl)sulfanylbutanimidamide.
What is the SMILES notation for N'-hydroxy-3-(4-propan-2-ylphenyl)sulfanylbutanimidamide?
The canonical SMILES for N'-hydroxy-3-(4-propan-2-ylphenyl)sulfanylbutanimidamide is CC(C/C(N)=N/O)Sc1ccc(C(C)C)cc1.
What is the InChIKey of N'-hydroxy-3-(4-propan-2-ylphenyl)sulfanylbutanimidamide?
The InChIKey is XVHAIQUGONVZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-9(2)11-4-6-12(7-5-11)17-10(3)8-13(14)15-16/h4-7,9-10,16H,8H2,1-3H3,(H2,14,15).
What are the key properties of N'-hydroxy-3-(4-propan-2-ylphenyl)sulfanylbutanimidamide?
N'-hydroxy-3-(4-propan-2-ylphenyl)sulfanylbutanimidamide has a molecular weight of 252.38 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-(4-propan-2-ylphenyl)sulfanylbutanimidamide is sourced from PubChem (CID 54944999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).