3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide

C11H16N2OS — CID 62779770

IUPAC3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide
SMILES[H]/N=C(\N)CC(SCCO)c1ccccc1
InChIInChI=1S/C11H16N2OS/c12-11(13)8-10(15-7-6-14)9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H3,12,13)
InChIKeySHDIFUGBLAWUCQ-UHFFFAOYSA-N
MW224.33 g/mol
LogP1.78
Rot. Bonds6

About 3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide

3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide (PubChem CID 62779770) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide.

Molecular Properties

Compound Name3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide
PubChem CID62779770
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide
SMILES[H]/N=C(\N)CC(SCCO)c1ccccc1
InChIInChI=1S/C11H16N2OS/c12-11(13)8-10(15-7-6-14)9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H3,12,13)
InChIKeySHDIFUGBLAWUCQ-UHFFFAOYSA-N
XLogP1.78
TPSA70.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 51.78
H-Bond Donors ≤ 53
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 3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide?
The IUPAC name of 3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide (CID 62779770) is 3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide.
What is the SMILES notation for 3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide?
The canonical SMILES for 3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide is [H]/N=C(\N)CC(SCCO)c1ccccc1.
What is the InChIKey of 3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide?
The InChIKey is SHDIFUGBLAWUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c12-11(13)8-10(15-7-6-14)9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H3,12,13).
What are the key properties of 3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide?
3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide has a molecular weight of 224.33 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide is sourced from PubChem (CID 62779770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).