3-fluoro-4-(4-methylpiperidin-1-yl)benzenecarbothioamide

C13H17FN2S — CID 43657662

IUPAC3-fluoro-4-(4-methylpiperidin-1-yl)benzenecarbothioamide
SMILESCC1CCN(c2ccc(C(N)=S)cc2F)CC1
InChIInChI=1S/C13H17FN2S/c1-9-4-6-16(7-5-9)12-3-2-10(13(15)17)8-11(12)14/h2-3,8-9H,4-7H2,1H3,(H2,15,17)
InChIKeyPPKWOIXUGJCVMA-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.70
Rot. Bonds2

About 3-fluoro-4-(4-methylpiperidin-1-yl)benzenecarbothioamide

3-fluoro-4-(4-methylpiperidin-1-yl)benzenecarbothioamide (PubChem CID 43657662) has the molecular formula C13H17FN2S and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-fluoro-4-(4-methylpiperidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-(4-methylpiperidin-1-yl)benzenecarbothioamide
PubChem CID43657662
Molecular FormulaC13H17FN2S
Molecular Weight252.36 g/mol
Exact Mass252.11
IUPAC Name3-fluoro-4-(4-methylpiperidin-1-yl)benzenecarbothioamide
SMILESCC1CCN(c2ccc(C(N)=S)cc2F)CC1
InChIInChI=1S/C13H17FN2S/c1-9-4-6-16(7-5-9)12-3-2-10(13(15)17)8-11(12)14/h2-3,8-9H,4-7H2,1H3,(H2,15,17)
InChIKeyPPKWOIXUGJCVMA-UHFFFAOYSA-N
XLogP2.70
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.70
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-fluoro-4-(4-methylpiperidin-1-yl)benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-(4-methylpiperidin-1-yl)benzenecarbothioamide (CID 43657662) is 3-fluoro-4-(4-methylpiperidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-(4-methylpiperidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-(4-methylpiperidin-1-yl)benzenecarbothioamide is CC1CCN(c2ccc(C(N)=S)cc2F)CC1.
What is the InChIKey of 3-fluoro-4-(4-methylpiperidin-1-yl)benzenecarbothioamide?
The InChIKey is PPKWOIXUGJCVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2S/c1-9-4-6-16(7-5-9)12-3-2-10(13(15)17)8-11(12)14/h2-3,8-9H,4-7H2,1H3,(H2,15,17).
What are the key properties of 3-fluoro-4-(4-methylpiperidin-1-yl)benzenecarbothioamide?
3-fluoro-4-(4-methylpiperidin-1-yl)benzenecarbothioamide has a molecular weight of 252.36 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-methylpiperidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 43657662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).