1-(3-fluoropropyl)-4-methylsulfanylpiperidine-4-carbothioamide

C10H19FN2S2 — CID 81105926

IUPAC1-(3-fluoropropyl)-4-methylsulfanylpiperidine-4-carbothioamide
SMILESCSC1(C(N)=S)CCN(CCCF)CC1
InChIInChI=1S/C10H19FN2S2/c1-15-10(9(12)14)3-7-13(8-4-10)6-2-5-11/h2-8H2,1H3,(H2,12,14)
InChIKeyWKQQUPZXIZZWJX-UHFFFAOYSA-N
MW250.41 g/mol
LogP1.83
Rot. Bonds5

About 1-(3-fluoropropyl)-4-methylsulfanylpiperidine-4-carbothioamide

1-(3-fluoropropyl)-4-methylsulfanylpiperidine-4-carbothioamide (PubChem CID 81105926) has the molecular formula C10H19FN2S2 and a molecular weight of 250.41 g/mol. Its IUPAC name is 1-(3-fluoropropyl)-4-methylsulfanylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name1-(3-fluoropropyl)-4-methylsulfanylpiperidine-4-carbothioamide
PubChem CID81105926
Molecular FormulaC10H19FN2S2
Molecular Weight250.41 g/mol
Exact Mass250.10
IUPAC Name1-(3-fluoropropyl)-4-methylsulfanylpiperidine-4-carbothioamide
SMILESCSC1(C(N)=S)CCN(CCCF)CC1
InChIInChI=1S/C10H19FN2S2/c1-15-10(9(12)14)3-7-13(8-4-10)6-2-5-11/h2-8H2,1H3,(H2,12,14)
InChIKeyWKQQUPZXIZZWJX-UHFFFAOYSA-N
XLogP1.83
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(3-fluoropropyl)-4-methylsulfanylpiperidine-4-carbothioamide?
The IUPAC name of 1-(3-fluoropropyl)-4-methylsulfanylpiperidine-4-carbothioamide (CID 81105926) is 1-(3-fluoropropyl)-4-methylsulfanylpiperidine-4-carbothioamide.
What is the SMILES notation for 1-(3-fluoropropyl)-4-methylsulfanylpiperidine-4-carbothioamide?
The canonical SMILES for 1-(3-fluoropropyl)-4-methylsulfanylpiperidine-4-carbothioamide is CSC1(C(N)=S)CCN(CCCF)CC1.
What is the InChIKey of 1-(3-fluoropropyl)-4-methylsulfanylpiperidine-4-carbothioamide?
The InChIKey is WKQQUPZXIZZWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19FN2S2/c1-15-10(9(12)14)3-7-13(8-4-10)6-2-5-11/h2-8H2,1H3,(H2,12,14).
What are the key properties of 1-(3-fluoropropyl)-4-methylsulfanylpiperidine-4-carbothioamide?
1-(3-fluoropropyl)-4-methylsulfanylpiperidine-4-carbothioamide has a molecular weight of 250.41 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoropropyl)-4-methylsulfanylpiperidine-4-carbothioamide is sourced from PubChem (CID 81105926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).