4-[(3-fluorophenyl)methylsulfanyl]pyridine-2-carbothioamide

C13H11FN2S2 — CID 3003012

IUPAC4-[(3-fluorophenyl)methylsulfanyl]pyridine-2-carbothioamide
SMILESNC(=S)c1cc(SCc2cccc(F)c2)ccn1
InChIInChI=1S/C13H11FN2S2/c14-10-3-1-2-9(6-10)8-18-11-4-5-16-12(7-11)13(15)17/h1-7H,8H2,(H2,15,17)
InChIKeyRPIMMCPDLLUNLE-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.15
Rot. Bonds4

About 4-[(3-fluorophenyl)methylsulfanyl]pyridine-2-carbothioamide

4-[(3-fluorophenyl)methylsulfanyl]pyridine-2-carbothioamide (PubChem CID 3003012) has the molecular formula C13H11FN2S2 and a molecular weight of 278.38 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methylsulfanyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methylsulfanyl]pyridine-2-carbothioamide
PubChem CID3003012
Molecular FormulaC13H11FN2S2
Molecular Weight278.38 g/mol
Exact Mass278.03
IUPAC Name4-[(3-fluorophenyl)methylsulfanyl]pyridine-2-carbothioamide
SMILESNC(=S)c1cc(SCc2cccc(F)c2)ccn1
InChIInChI=1S/C13H11FN2S2/c14-10-3-1-2-9(6-10)8-18-11-4-5-16-12(7-11)13(15)17/h1-7H,8H2,(H2,15,17)
InChIKeyRPIMMCPDLLUNLE-UHFFFAOYSA-N
XLogP3.15
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.15
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 4-[(3-fluorophenyl)methylsulfanyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[(3-fluorophenyl)methylsulfanyl]pyridine-2-carbothioamide (CID 3003012) is 4-[(3-fluorophenyl)methylsulfanyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[(3-fluorophenyl)methylsulfanyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[(3-fluorophenyl)methylsulfanyl]pyridine-2-carbothioamide is NC(=S)c1cc(SCc2cccc(F)c2)ccn1.
What is the InChIKey of 4-[(3-fluorophenyl)methylsulfanyl]pyridine-2-carbothioamide?
The InChIKey is RPIMMCPDLLUNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2S2/c14-10-3-1-2-9(6-10)8-18-11-4-5-16-12(7-11)13(15)17/h1-7H,8H2,(H2,15,17).
What are the key properties of 4-[(3-fluorophenyl)methylsulfanyl]pyridine-2-carbothioamide?
4-[(3-fluorophenyl)methylsulfanyl]pyridine-2-carbothioamide has a molecular weight of 278.38 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methylsulfanyl]pyridine-2-carbothioamide is sourced from PubChem (CID 3003012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).