4-[ethyl(1-methoxypropan-2-yl)amino]-2,2-dimethylbutanethioamide

C12H26N2OS — CID 65248683

IUPAC4-[ethyl(1-methoxypropan-2-yl)amino]-2,2-dimethylbutanethioamide
SMILESCCN(CCC(C)(C)C(N)=S)C(C)COC
InChIInChI=1S/C12H26N2OS/c1-6-14(10(2)9-15-5)8-7-12(3,4)11(13)16/h10H,6-9H2,1-5H3,(H2,13,16)
InChIKeyOOXFHZNSKFVDBC-UHFFFAOYSA-N
MW246.42 g/mol
LogP2.05
Rot. Bonds8

About 4-[ethyl(1-methoxypropan-2-yl)amino]-2,2-dimethylbutanethioamide

4-[ethyl(1-methoxypropan-2-yl)amino]-2,2-dimethylbutanethioamide (PubChem CID 65248683) has the molecular formula C12H26N2OS and a molecular weight of 246.42 g/mol. Its IUPAC name is 4-[ethyl(1-methoxypropan-2-yl)amino]-2,2-dimethylbutanethioamide.

Molecular Properties

Compound Name4-[ethyl(1-methoxypropan-2-yl)amino]-2,2-dimethylbutanethioamide
PubChem CID65248683
Molecular FormulaC12H26N2OS
Molecular Weight246.42 g/mol
Exact Mass246.18
IUPAC Name4-[ethyl(1-methoxypropan-2-yl)amino]-2,2-dimethylbutanethioamide
SMILESCCN(CCC(C)(C)C(N)=S)C(C)COC
InChIInChI=1S/C12H26N2OS/c1-6-14(10(2)9-15-5)8-7-12(3,4)11(13)16/h10H,6-9H2,1-5H3,(H2,13,16)
InChIKeyOOXFHZNSKFVDBC-UHFFFAOYSA-N
XLogP2.05
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(1-methoxypropan-2-yl)amino]-2,2-dimethylbutanethioamide?
The IUPAC name of 4-[ethyl(1-methoxypropan-2-yl)amino]-2,2-dimethylbutanethioamide (CID 65248683) is 4-[ethyl(1-methoxypropan-2-yl)amino]-2,2-dimethylbutanethioamide.
What is the SMILES notation for 4-[ethyl(1-methoxypropan-2-yl)amino]-2,2-dimethylbutanethioamide?
The canonical SMILES for 4-[ethyl(1-methoxypropan-2-yl)amino]-2,2-dimethylbutanethioamide is CCN(CCC(C)(C)C(N)=S)C(C)COC.
What is the InChIKey of 4-[ethyl(1-methoxypropan-2-yl)amino]-2,2-dimethylbutanethioamide?
The InChIKey is OOXFHZNSKFVDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2OS/c1-6-14(10(2)9-15-5)8-7-12(3,4)11(13)16/h10H,6-9H2,1-5H3,(H2,13,16).
What are the key properties of 4-[ethyl(1-methoxypropan-2-yl)amino]-2,2-dimethylbutanethioamide?
4-[ethyl(1-methoxypropan-2-yl)amino]-2,2-dimethylbutanethioamide has a molecular weight of 246.42 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(1-methoxypropan-2-yl)amino]-2,2-dimethylbutanethioamide is sourced from PubChem (CID 65248683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).