3-(4-tert-butylphenyl)sulfanyl-N'-hydroxybutanimidamide

C14H22N2OS — CID 54945140

IUPAC3-(4-tert-butylphenyl)sulfanyl-N'-hydroxybutanimidamide
SMILESCC(C/C(N)=N/O)Sc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H22N2OS/c1-10(9-13(15)16-17)18-12-7-5-11(6-8-12)14(2,3)4/h5-8,10,17H,9H2,1-4H3,(H2,15,16)
InChIKeyFBLJIGBLQBBLLD-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.60
Rot. Bonds4

About 3-(4-tert-butylphenyl)sulfanyl-N'-hydroxybutanimidamide

3-(4-tert-butylphenyl)sulfanyl-N'-hydroxybutanimidamide (PubChem CID 54945140) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)sulfanyl-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)sulfanyl-N'-hydroxybutanimidamide
PubChem CID54945140
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name3-(4-tert-butylphenyl)sulfanyl-N'-hydroxybutanimidamide
SMILESCC(C/C(N)=N/O)Sc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H22N2OS/c1-10(9-13(15)16-17)18-12-7-5-11(6-8-12)14(2,3)4/h5-8,10,17H,9H2,1-4H3,(H2,15,16)
InChIKeyFBLJIGBLQBBLLD-UHFFFAOYSA-N
XLogP3.60
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.60
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 3-(4-tert-butylphenyl)sulfanyl-N'-hydroxybutanimidamide?
The IUPAC name of 3-(4-tert-butylphenyl)sulfanyl-N'-hydroxybutanimidamide (CID 54945140) is 3-(4-tert-butylphenyl)sulfanyl-N'-hydroxybutanimidamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)sulfanyl-N'-hydroxybutanimidamide?
The canonical SMILES for 3-(4-tert-butylphenyl)sulfanyl-N'-hydroxybutanimidamide is CC(C/C(N)=N/O)Sc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)sulfanyl-N'-hydroxybutanimidamide?
The InChIKey is FBLJIGBLQBBLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-10(9-13(15)16-17)18-12-7-5-11(6-8-12)14(2,3)4/h5-8,10,17H,9H2,1-4H3,(H2,15,16).
What are the key properties of 3-(4-tert-butylphenyl)sulfanyl-N'-hydroxybutanimidamide?
3-(4-tert-butylphenyl)sulfanyl-N'-hydroxybutanimidamide has a molecular weight of 266.41 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)sulfanyl-N'-hydroxybutanimidamide is sourced from PubChem (CID 54945140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).