4-[(3,4-difluorophenyl)methylsulfanyl]pyridine-2-carbothioamide

C13H10F2N2S2 — CID 3003022

IUPAC4-[(3,4-difluorophenyl)methylsulfanyl]pyridine-2-carbothioamide
SMILESNC(=S)c1cc(SCc2ccc(F)c(F)c2)ccn1
InChIInChI=1S/C13H10F2N2S2/c14-10-2-1-8(5-11(10)15)7-19-9-3-4-17-12(6-9)13(16)18/h1-6H,7H2,(H2,16,18)
InChIKeyKGFVGNSIAWQHSB-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.29
Rot. Bonds4

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

4-[(3,4-difluorophenyl)methylsulfanyl]pyridine-2-carbothioamide (PubChem CID 3003022) has the molecular formula C13H10F2N2S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)methylsulfanyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)methylsulfanyl]pyridine-2-carbothioamide
PubChem CID3003022
Molecular FormulaC13H10F2N2S2
Molecular Weight296.37 g/mol
Exact Mass296.03
IUPAC Name4-[(3,4-difluorophenyl)methylsulfanyl]pyridine-2-carbothioamide
SMILESNC(=S)c1cc(SCc2ccc(F)c(F)c2)ccn1
InChIInChI=1S/C13H10F2N2S2/c14-10-2-1-8(5-11(10)15)7-19-9-3-4-17-12(6-9)13(16)18/h1-6H,7H2,(H2,16,18)
InChIKeyKGFVGNSIAWQHSB-UHFFFAOYSA-N
XLogP3.29
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(((Pyridin-3-yl)methyl)sulfanyl)aniline
CID 3642065
(E)-2-(2,4-difluorostyryl)-5-(phenylsulfinyl)pyridine
CID 21099470
Pyridine, 2-(4-trifluoromethylbenzylthio)-
CID 556666
2-{2-[(4-Fluorophenyl)sulfanyl]ethyl}pyridine
CID 761521
4-(2-(Phenylthio)ethyl)pyridine
CID 88779
2-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}pyridine
CID 5713317
4-(3,4-Difluorophenyl)-2-pyridin-2-yl-1,3-thiazole
CID 2446134
Benzyl hydrogen [1-(pyridin-2-yl)ethylidene]carbonodithiohydrazonate
CID 3004127
(E)-2-(2,4-difluorostyryl)-5-(2-fluorophenylsulfinyl)pyridine
CID 21099463
2-Benzylpyridine-4-carbothioamide
CID 86209470
4-[2-(2,3,5,6-Tetrafluorophenyl)sulfanylethyl]pyridine
CID 658876
Dimethyl-[2-(2-phenyl-pyridin-4-ylsulfanyl)-ethyl]-amine
CID 44374234

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)methylsulfanyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[(3,4-difluorophenyl)methylsulfanyl]pyridine-2-carbothioamide (CID 3003022) is 4-[(3,4-difluorophenyl)methylsulfanyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[(3,4-difluorophenyl)methylsulfanyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[(3,4-difluorophenyl)methylsulfanyl]pyridine-2-carbothioamide is NC(=S)c1cc(SCc2ccc(F)c(F)c2)ccn1.
What is the InChIKey of 4-[(3,4-difluorophenyl)methylsulfanyl]pyridine-2-carbothioamide?
The InChIKey is KGFVGNSIAWQHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2S2/c14-10-2-1-8(5-11(10)15)7-19-9-3-4-17-12(6-9)13(16)18/h1-6H,7H2,(H2,16,18).
What are the key properties of 4-[(3,4-difluorophenyl)methylsulfanyl]pyridine-2-carbothioamide?
4-[(3,4-difluorophenyl)methylsulfanyl]pyridine-2-carbothioamide has a molecular weight of 296.37 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)methylsulfanyl]pyridine-2-carbothioamide is sourced from PubChem (CID 3003022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).