3-methyl-N-propan-2-ylbutanethioamide

C8H17NS — CID 89040057

IUPAC3-methyl-N-propan-2-ylbutanethioamide
SMILESCC(C)CC(=S)NC(C)C
InChIInChI=1S/C8H17NS/c1-6(2)5-8(10)9-7(3)4/h6-7H,5H2,1-4H3,(H,9,10)
InChIKeyADYOOLVGFOIJMX-UHFFFAOYSA-N
MW159.30 g/mol
LogP2.36
Rot. Bonds3

About 3-methyl-N-propan-2-ylbutanethioamide

3-methyl-N-propan-2-ylbutanethioamide (PubChem CID 89040057) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is 3-methyl-N-propan-2-ylbutanethioamide.

Molecular Properties

Compound Name3-methyl-N-propan-2-ylbutanethioamide
PubChem CID89040057
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name3-methyl-N-propan-2-ylbutanethioamide
SMILESCC(C)CC(=S)NC(C)C
InChIInChI=1S/C8H17NS/c1-6(2)5-8(10)9-7(3)4/h6-7H,5H2,1-4H3,(H,9,10)
InChIKeyADYOOLVGFOIJMX-UHFFFAOYSA-N
XLogP2.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-methyl-N-propan-2-ylbutanethioamide?
The IUPAC name of 3-methyl-N-propan-2-ylbutanethioamide (CID 89040057) is 3-methyl-N-propan-2-ylbutanethioamide.
What is the SMILES notation for 3-methyl-N-propan-2-ylbutanethioamide?
The canonical SMILES for 3-methyl-N-propan-2-ylbutanethioamide is CC(C)CC(=S)NC(C)C.
What is the InChIKey of 3-methyl-N-propan-2-ylbutanethioamide?
The InChIKey is ADYOOLVGFOIJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-6(2)5-8(10)9-7(3)4/h6-7H,5H2,1-4H3,(H,9,10).
What are the key properties of 3-methyl-N-propan-2-ylbutanethioamide?
3-methyl-N-propan-2-ylbutanethioamide has a molecular weight of 159.30 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-propan-2-ylbutanethioamide is sourced from PubChem (CID 89040057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).