1-hydroxypentan-2-yl N-ethylbenzenecarboximidothioate

C14H21NOS — CID 139378111

IUPAC1-hydroxypentan-2-yl N-ethylbenzenecarboximidothioate
SMILESCCCC(CO)S/C(=N\CC)c1ccccc1
InChIInChI=1S/C14H21NOS/c1-3-8-13(11-16)17-14(15-4-2)12-9-6-5-7-10-12/h5-7,9-10,13,16H,3-4,8,11H2,1-2H3/b15-14-
InChIKeyXVKKKFBARZSEKT-PFONDFGASA-N
MW251.40 g/mol
LogP3.35
Rot. Bonds6

About 1-hydroxypentan-2-yl N-ethylbenzenecarboximidothioate

1-hydroxypentan-2-yl N-ethylbenzenecarboximidothioate (PubChem CID 139378111) has the molecular formula C14H21NOS and a molecular weight of 251.40 g/mol. Its IUPAC name is 1-hydroxypentan-2-yl N-ethylbenzenecarboximidothioate.

Molecular Properties

Compound Name1-hydroxypentan-2-yl N-ethylbenzenecarboximidothioate
PubChem CID139378111
Molecular FormulaC14H21NOS
Molecular Weight251.40 g/mol
Exact Mass251.13
IUPAC Name1-hydroxypentan-2-yl N-ethylbenzenecarboximidothioate
SMILESCCCC(CO)S/C(=N\CC)c1ccccc1
InChIInChI=1S/C14H21NOS/c1-3-8-13(11-16)17-14(15-4-2)12-9-6-5-7-10-12/h5-7,9-10,13,16H,3-4,8,11H2,1-2H3/b15-14-
InChIKeyXVKKKFBARZSEKT-PFONDFGASA-N
XLogP3.35
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxypentan-2-yl N-ethylbenzenecarboximidothioate?
The IUPAC name of 1-hydroxypentan-2-yl N-ethylbenzenecarboximidothioate (CID 139378111) is 1-hydroxypentan-2-yl N-ethylbenzenecarboximidothioate.
What is the SMILES notation for 1-hydroxypentan-2-yl N-ethylbenzenecarboximidothioate?
The canonical SMILES for 1-hydroxypentan-2-yl N-ethylbenzenecarboximidothioate is CCCC(CO)S/C(=N\CC)c1ccccc1.
What is the InChIKey of 1-hydroxypentan-2-yl N-ethylbenzenecarboximidothioate?
The InChIKey is XVKKKFBARZSEKT-PFONDFGASA-N. The full InChI is InChI=1S/C14H21NOS/c1-3-8-13(11-16)17-14(15-4-2)12-9-6-5-7-10-12/h5-7,9-10,13,16H,3-4,8,11H2,1-2H3/b15-14-.
What are the key properties of 1-hydroxypentan-2-yl N-ethylbenzenecarboximidothioate?
1-hydroxypentan-2-yl N-ethylbenzenecarboximidothioate has a molecular weight of 251.40 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypentan-2-yl N-ethylbenzenecarboximidothioate is sourced from PubChem (CID 139378111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).