2-methyl-3-(3-methylbutoxy)propanethioamide

C9H19NOS — CID 43175234

IUPAC2-methyl-3-(3-methylbutoxy)propanethioamide
SMILESCC(C)CCOCC(C)C(N)=S
InChIInChI=1S/C9H19NOS/c1-7(2)4-5-11-6-8(3)9(10)12/h7-8H,4-6H2,1-3H3,(H2,10,12)
InChIKeyJCCQDMAFFYENGM-UHFFFAOYSA-N
MW189.32 g/mol
LogP1.97
Rot. Bonds6

About 2-methyl-3-(3-methylbutoxy)propanethioamide

2-methyl-3-(3-methylbutoxy)propanethioamide (PubChem CID 43175234) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is 2-methyl-3-(3-methylbutoxy)propanethioamide.

Molecular Properties

Compound Name2-methyl-3-(3-methylbutoxy)propanethioamide
PubChem CID43175234
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name2-methyl-3-(3-methylbutoxy)propanethioamide
SMILESCC(C)CCOCC(C)C(N)=S
InChIInChI=1S/C9H19NOS/c1-7(2)4-5-11-6-8(3)9(10)12/h7-8H,4-6H2,1-3H3,(H2,10,12)
InChIKeyJCCQDMAFFYENGM-UHFFFAOYSA-N
XLogP1.97
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-methylbutoxy)propanethioamide?
The IUPAC name of 2-methyl-3-(3-methylbutoxy)propanethioamide (CID 43175234) is 2-methyl-3-(3-methylbutoxy)propanethioamide.
What is the SMILES notation for 2-methyl-3-(3-methylbutoxy)propanethioamide?
The canonical SMILES for 2-methyl-3-(3-methylbutoxy)propanethioamide is CC(C)CCOCC(C)C(N)=S.
What is the InChIKey of 2-methyl-3-(3-methylbutoxy)propanethioamide?
The InChIKey is JCCQDMAFFYENGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-7(2)4-5-11-6-8(3)9(10)12/h7-8H,4-6H2,1-3H3,(H2,10,12).
What are the key properties of 2-methyl-3-(3-methylbutoxy)propanethioamide?
2-methyl-3-(3-methylbutoxy)propanethioamide has a molecular weight of 189.32 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methylbutoxy)propanethioamide is sourced from PubChem (CID 43175234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).