2-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanethioamide

C9H20N2OS — CID 79380798

IUPAC2-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanethioamide
SMILESCCN(CC(C)(C)O)C(C)C(N)=S
InChIInChI=1S/C9H20N2OS/c1-5-11(6-9(3,4)12)7(2)8(10)13/h7,12H,5-6H2,1-4H3,(H2,10,13)
InChIKeyAMWXTNFMNVGGSA-UHFFFAOYSA-N
MW204.34 g/mol
LogP0.75
Rot. Bonds5

About 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanethioamide

2-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanethioamide (PubChem CID 79380798) has the molecular formula C9H20N2OS and a molecular weight of 204.34 g/mol. Its IUPAC name is 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanethioamide.

Molecular Properties

Compound Name2-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanethioamide
PubChem CID79380798
Molecular FormulaC9H20N2OS
Molecular Weight204.34 g/mol
Exact Mass204.13
IUPAC Name2-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanethioamide
SMILESCCN(CC(C)(C)O)C(C)C(N)=S
InChIInChI=1S/C9H20N2OS/c1-5-11(6-9(3,4)12)7(2)8(10)13/h7,12H,5-6H2,1-4H3,(H2,10,13)
InChIKeyAMWXTNFMNVGGSA-UHFFFAOYSA-N
XLogP0.75
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[ethyl-(2-hydroxy-2-methylpropyl)amino]butanethioamide
CID 79381834
N-tert-butyl-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanamide
CID 79389363
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N-(2-methylpropyl)propanamide
CID 79389367
2-[bis(3-methylbutyl)amino]propanethioamide
CID 107869869
3-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-methylbutanoic acid
CID 79414186
2-[methyl(2-methylbutan-2-yl)amino]propanethioamide
CID 63983607
2-[(2-amino-2-oxoethyl)-(1-amino-1-sulfanylidenepropan-2-yl)amino]acetamide
CID 62922956
3-(diethylamino)butanethioamide
CID 60913330
N-[2-(aminomethyl)phenyl]-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanamide
CID 79380266
ethyl 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]pentanoate
CID 82840562
2-carbamothioyl-N-(2-hydroxy-2-methylpropyl)-N-methylbutanamide
CID 79378078
2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-tert-butylpropanamide
CID 54987970

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanethioamide?
The IUPAC name of 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanethioamide (CID 79380798) is 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanethioamide.
What is the SMILES notation for 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanethioamide?
The canonical SMILES for 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanethioamide is CCN(CC(C)(C)O)C(C)C(N)=S.
What is the InChIKey of 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanethioamide?
The InChIKey is AMWXTNFMNVGGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2OS/c1-5-11(6-9(3,4)12)7(2)8(10)13/h7,12H,5-6H2,1-4H3,(H2,10,13).
What are the key properties of 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanethioamide?
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanethioamide has a molecular weight of 204.34 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanethioamide is sourced from PubChem (CID 79380798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).