3-[ethyl(3-fluoropropyl)amino]-2-methylpropanethioamide

C9H19FN2S — CID 81105923

IUPAC3-[ethyl(3-fluoropropyl)amino]-2-methylpropanethioamide
SMILESCCN(CCCF)CC(C)C(N)=S
InChIInChI=1S/C9H19FN2S/c1-3-12(6-4-5-10)7-8(2)9(11)13/h8H,3-7H2,1-2H3,(H2,11,13)
InChIKeyHJHGEVAYAQLREW-UHFFFAOYSA-N
MW206.33 g/mol
LogP1.59
Rot. Bonds7

About 3-[ethyl(3-fluoropropyl)amino]-2-methylpropanethioamide

3-[ethyl(3-fluoropropyl)amino]-2-methylpropanethioamide (PubChem CID 81105923) has the molecular formula C9H19FN2S and a molecular weight of 206.33 g/mol. Its IUPAC name is 3-[ethyl(3-fluoropropyl)amino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[ethyl(3-fluoropropyl)amino]-2-methylpropanethioamide
PubChem CID81105923
Molecular FormulaC9H19FN2S
Molecular Weight206.33 g/mol
Exact Mass206.13
IUPAC Name3-[ethyl(3-fluoropropyl)amino]-2-methylpropanethioamide
SMILESCCN(CCCF)CC(C)C(N)=S
InChIInChI=1S/C9H19FN2S/c1-3-12(6-4-5-10)7-8(2)9(11)13/h8H,3-7H2,1-2H3,(H2,11,13)
InChIKeyHJHGEVAYAQLREW-UHFFFAOYSA-N
XLogP1.59
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 51.59
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-[ethyl(3-fluoropropyl)amino]-2-methylpropanethioamide?
The IUPAC name of 3-[ethyl(3-fluoropropyl)amino]-2-methylpropanethioamide (CID 81105923) is 3-[ethyl(3-fluoropropyl)amino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[ethyl(3-fluoropropyl)amino]-2-methylpropanethioamide?
The canonical SMILES for 3-[ethyl(3-fluoropropyl)amino]-2-methylpropanethioamide is CCN(CCCF)CC(C)C(N)=S.
What is the InChIKey of 3-[ethyl(3-fluoropropyl)amino]-2-methylpropanethioamide?
The InChIKey is HJHGEVAYAQLREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19FN2S/c1-3-12(6-4-5-10)7-8(2)9(11)13/h8H,3-7H2,1-2H3,(H2,11,13).
What are the key properties of 3-[ethyl(3-fluoropropyl)amino]-2-methylpropanethioamide?
3-[ethyl(3-fluoropropyl)amino]-2-methylpropanethioamide has a molecular weight of 206.33 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(3-fluoropropyl)amino]-2-methylpropanethioamide is sourced from PubChem (CID 81105923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).