3-[3-fluoropropyl(2-methylpropyl)amino]propanethioamide

C10H21FN2S — CID 81105433

IUPAC3-[3-fluoropropyl(2-methylpropyl)amino]propanethioamide
SMILESCC(C)CN(CCCF)CCC(N)=S
InChIInChI=1S/C10H21FN2S/c1-9(2)8-13(6-3-5-11)7-4-10(12)14/h9H,3-8H2,1-2H3,(H2,12,14)
InChIKeyVRZDWKVAIJLLGO-UHFFFAOYSA-N
MW220.36 g/mol
LogP1.98
Rot. Bonds8

About 3-[3-fluoropropyl(2-methylpropyl)amino]propanethioamide

3-[3-fluoropropyl(2-methylpropyl)amino]propanethioamide (PubChem CID 81105433) has the molecular formula C10H21FN2S and a molecular weight of 220.36 g/mol. Its IUPAC name is 3-[3-fluoropropyl(2-methylpropyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[3-fluoropropyl(2-methylpropyl)amino]propanethioamide
PubChem CID81105433
Molecular FormulaC10H21FN2S
Molecular Weight220.36 g/mol
Exact Mass220.14
IUPAC Name3-[3-fluoropropyl(2-methylpropyl)amino]propanethioamide
SMILESCC(C)CN(CCCF)CCC(N)=S
InChIInChI=1S/C10H21FN2S/c1-9(2)8-13(6-3-5-11)7-4-10(12)14/h9H,3-8H2,1-2H3,(H2,12,14)
InChIKeyVRZDWKVAIJLLGO-UHFFFAOYSA-N
XLogP1.98
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 51.98
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 3-[3-fluoropropyl(2-methylpropyl)amino]propanethioamide?
The IUPAC name of 3-[3-fluoropropyl(2-methylpropyl)amino]propanethioamide (CID 81105433) is 3-[3-fluoropropyl(2-methylpropyl)amino]propanethioamide.
What is the SMILES notation for 3-[3-fluoropropyl(2-methylpropyl)amino]propanethioamide?
The canonical SMILES for 3-[3-fluoropropyl(2-methylpropyl)amino]propanethioamide is CC(C)CN(CCCF)CCC(N)=S.
What is the InChIKey of 3-[3-fluoropropyl(2-methylpropyl)amino]propanethioamide?
The InChIKey is VRZDWKVAIJLLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21FN2S/c1-9(2)8-13(6-3-5-11)7-4-10(12)14/h9H,3-8H2,1-2H3,(H2,12,14).
What are the key properties of 3-[3-fluoropropyl(2-methylpropyl)amino]propanethioamide?
3-[3-fluoropropyl(2-methylpropyl)amino]propanethioamide has a molecular weight of 220.36 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoropropyl(2-methylpropyl)amino]propanethioamide is sourced from PubChem (CID 81105433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).