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

C12H26N2S — CID 65246972

IUPAC4-[butan-2-yl(ethyl)amino]-2,2-dimethylbutanethioamide
SMILESCCC(C)N(CC)CCC(C)(C)C(N)=S
InChIInChI=1S/C12H26N2S/c1-6-10(3)14(7-2)9-8-12(4,5)11(13)15/h10H,6-9H2,1-5H3,(H2,13,15)
InChIKeyFIOOBJNBCFVZBT-UHFFFAOYSA-N
MW230.42 g/mol
LogP2.81
Rot. Bonds7

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

4-[butan-2-yl(ethyl)amino]-2,2-dimethylbutanethioamide (PubChem CID 65246972) has the molecular formula C12H26N2S and a molecular weight of 230.42 g/mol. Its IUPAC name is 4-[butan-2-yl(ethyl)amino]-2,2-dimethylbutanethioamide.

Molecular Properties

Compound Name4-[butan-2-yl(ethyl)amino]-2,2-dimethylbutanethioamide
PubChem CID65246972
Molecular FormulaC12H26N2S
Molecular Weight230.42 g/mol
Exact Mass230.18
IUPAC Name4-[butan-2-yl(ethyl)amino]-2,2-dimethylbutanethioamide
SMILESCCC(C)N(CC)CCC(C)(C)C(N)=S
InChIInChI=1S/C12H26N2S/c1-6-10(3)14(7-2)9-8-12(4,5)11(13)15/h10H,6-9H2,1-5H3,(H2,13,15)
InChIKeyFIOOBJNBCFVZBT-UHFFFAOYSA-N
XLogP2.81
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[butan-2-yl(ethyl)amino]-2,2-dimethylbutanethioamide?
The IUPAC name of 4-[butan-2-yl(ethyl)amino]-2,2-dimethylbutanethioamide (CID 65246972) is 4-[butan-2-yl(ethyl)amino]-2,2-dimethylbutanethioamide.
What is the SMILES notation for 4-[butan-2-yl(ethyl)amino]-2,2-dimethylbutanethioamide?
The canonical SMILES for 4-[butan-2-yl(ethyl)amino]-2,2-dimethylbutanethioamide is CCC(C)N(CC)CCC(C)(C)C(N)=S.
What is the InChIKey of 4-[butan-2-yl(ethyl)amino]-2,2-dimethylbutanethioamide?
The InChIKey is FIOOBJNBCFVZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2S/c1-6-10(3)14(7-2)9-8-12(4,5)11(13)15/h10H,6-9H2,1-5H3,(H2,13,15).
What are the key properties of 4-[butan-2-yl(ethyl)amino]-2,2-dimethylbutanethioamide?
4-[butan-2-yl(ethyl)amino]-2,2-dimethylbutanethioamide has a molecular weight of 230.42 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butan-2-yl(ethyl)amino]-2,2-dimethylbutanethioamide is sourced from PubChem (CID 65246972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).