3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanimidamide

C13H20N2OS — CID 107770788

IUPAC3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanimidamide
SMILES[H]/N=C(\N)C(CSC(C)C(C)O)c1ccccc1
InChIInChI=1S/C13H20N2OS/c1-9(16)10(2)17-8-12(13(14)15)11-6-4-3-5-7-11/h3-7,9-10,12,16H,8H2,1-2H3,(H3,14,15)
InChIKeyLDLCUUMWHLVKSW-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.21
Rot. Bonds6

About 3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanimidamide

3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanimidamide (PubChem CID 107770788) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanimidamide.

Molecular Properties

Compound Name3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanimidamide
PubChem CID107770788
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanimidamide
SMILES[H]/N=C(\N)C(CSC(C)C(C)O)c1ccccc1
InChIInChI=1S/C13H20N2OS/c1-9(16)10(2)17-8-12(13(14)15)11-6-4-3-5-7-11/h3-7,9-10,12,16H,8H2,1-2H3,(H3,14,15)
InChIKeyLDLCUUMWHLVKSW-UHFFFAOYSA-N
XLogP2.21
TPSA70.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.21
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-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanimidamide?
The IUPAC name of 3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanimidamide (CID 107770788) is 3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanimidamide.
What is the SMILES notation for 3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanimidamide?
The canonical SMILES for 3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanimidamide is [H]/N=C(\N)C(CSC(C)C(C)O)c1ccccc1.
What is the InChIKey of 3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanimidamide?
The InChIKey is LDLCUUMWHLVKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-9(16)10(2)17-8-12(13(14)15)11-6-4-3-5-7-11/h3-7,9-10,12,16H,8H2,1-2H3,(H3,14,15).
What are the key properties of 3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanimidamide?
3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanimidamide has a molecular weight of 252.38 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanimidamide is sourced from PubChem (CID 107770788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).