3-(2-hydroxyethylsulfanyl)-2-methylpropanimidamide

C6H14N2OS — CID 43617568

IUPAC3-(2-hydroxyethylsulfanyl)-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)CSCCO
InChIInChI=1S/C6H14N2OS/c1-5(6(7)8)4-10-3-2-9/h5,9H,2-4H2,1H3,(H3,7,8)
InChIKeyHOWUCBDTAWONCT-UHFFFAOYSA-N
MW162.26 g/mol
LogP0.28
Rot. Bonds5

About 3-(2-hydroxyethylsulfanyl)-2-methylpropanimidamide

3-(2-hydroxyethylsulfanyl)-2-methylpropanimidamide (PubChem CID 43617568) has the molecular formula C6H14N2OS and a molecular weight of 162.26 g/mol. Its IUPAC name is 3-(2-hydroxyethylsulfanyl)-2-methylpropanimidamide.

Molecular Properties

Compound Name3-(2-hydroxyethylsulfanyl)-2-methylpropanimidamide
PubChem CID43617568
Molecular FormulaC6H14N2OS
Molecular Weight162.26 g/mol
Exact Mass162.08
IUPAC Name3-(2-hydroxyethylsulfanyl)-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)CSCCO
InChIInChI=1S/C6H14N2OS/c1-5(6(7)8)4-10-3-2-9/h5,9H,2-4H2,1H3,(H3,7,8)
InChIKeyHOWUCBDTAWONCT-UHFFFAOYSA-N
XLogP0.28
TPSA70.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.26
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-2-methylpropanimidamide?
The IUPAC name of 3-(2-hydroxyethylsulfanyl)-2-methylpropanimidamide (CID 43617568) is 3-(2-hydroxyethylsulfanyl)-2-methylpropanimidamide.
What is the SMILES notation for 3-(2-hydroxyethylsulfanyl)-2-methylpropanimidamide?
The canonical SMILES for 3-(2-hydroxyethylsulfanyl)-2-methylpropanimidamide is [H]/N=C(\N)C(C)CSCCO.
What is the InChIKey of 3-(2-hydroxyethylsulfanyl)-2-methylpropanimidamide?
The InChIKey is HOWUCBDTAWONCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2OS/c1-5(6(7)8)4-10-3-2-9/h5,9H,2-4H2,1H3,(H3,7,8).
What are the key properties of 3-(2-hydroxyethylsulfanyl)-2-methylpropanimidamide?
3-(2-hydroxyethylsulfanyl)-2-methylpropanimidamide has a molecular weight of 162.26 g/mol, XLogP of 0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylsulfanyl)-2-methylpropanimidamide is sourced from PubChem (CID 43617568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).