4-[3-methoxypropyl(methyl)amino]butanethioamide

C9H20N2OS — CID 62986050

IUPAC4-[3-methoxypropyl(methyl)amino]butanethioamide
SMILESCOCCCN(C)CCCC(N)=S
InChIInChI=1S/C9H20N2OS/c1-11(7-4-8-12-2)6-3-5-9(10)13/h3-8H2,1-2H3,(H2,10,13)
InChIKeyKYIFZTRBPIRAGR-UHFFFAOYSA-N
MW204.34 g/mol
LogP1.02
Rot. Bonds8

About 4-[3-methoxypropyl(methyl)amino]butanethioamide

4-[3-methoxypropyl(methyl)amino]butanethioamide (PubChem CID 62986050) has the molecular formula C9H20N2OS and a molecular weight of 204.34 g/mol. Its IUPAC name is 4-[3-methoxypropyl(methyl)amino]butanethioamide.

Molecular Properties

Compound Name4-[3-methoxypropyl(methyl)amino]butanethioamide
PubChem CID62986050
Molecular FormulaC9H20N2OS
Molecular Weight204.34 g/mol
Exact Mass204.13
IUPAC Name4-[3-methoxypropyl(methyl)amino]butanethioamide
SMILESCOCCCN(C)CCCC(N)=S
InChIInChI=1S/C9H20N2OS/c1-11(7-4-8-12-2)6-3-5-9(10)13/h3-8H2,1-2H3,(H2,10,13)
InChIKeyKYIFZTRBPIRAGR-UHFFFAOYSA-N
XLogP1.02
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[3-methoxypropyl(methyl)amino]butanethioamide?
The IUPAC name of 4-[3-methoxypropyl(methyl)amino]butanethioamide (CID 62986050) is 4-[3-methoxypropyl(methyl)amino]butanethioamide.
What is the SMILES notation for 4-[3-methoxypropyl(methyl)amino]butanethioamide?
The canonical SMILES for 4-[3-methoxypropyl(methyl)amino]butanethioamide is COCCCN(C)CCCC(N)=S.
What is the InChIKey of 4-[3-methoxypropyl(methyl)amino]butanethioamide?
The InChIKey is KYIFZTRBPIRAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2OS/c1-11(7-4-8-12-2)6-3-5-9(10)13/h3-8H2,1-2H3,(H2,10,13).
What are the key properties of 4-[3-methoxypropyl(methyl)amino]butanethioamide?
4-[3-methoxypropyl(methyl)amino]butanethioamide has a molecular weight of 204.34 g/mol, XLogP of 1.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methoxypropyl(methyl)amino]butanethioamide is sourced from PubChem (CID 62986050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).