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

C13H11FN2S2 — CID 3003011

IUPAC4-[(2-fluorophenyl)methylsulfanyl]pyridine-2-carbothioamide
SMILESNC(=S)c1cc(SCc2ccccc2F)ccn1
InChIInChI=1S/C13H11FN2S2/c14-11-4-2-1-3-9(11)8-18-10-5-6-16-12(7-10)13(15)17/h1-7H,8H2,(H2,15,17)
InChIKeyVXWWVXNGBVVAEU-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.15
Rot. Bonds4

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

4-[(2-fluorophenyl)methylsulfanyl]pyridine-2-carbothioamide (PubChem CID 3003011) has the molecular formula C13H11FN2S2 and a molecular weight of 278.38 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methylsulfanyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methylsulfanyl]pyridine-2-carbothioamide
PubChem CID3003011
Molecular FormulaC13H11FN2S2
Molecular Weight278.38 g/mol
Exact Mass278.03
IUPAC Name4-[(2-fluorophenyl)methylsulfanyl]pyridine-2-carbothioamide
SMILESNC(=S)c1cc(SCc2ccccc2F)ccn1
InChIInChI=1S/C13H11FN2S2/c14-11-4-2-1-3-9(11)8-18-10-5-6-16-12(7-10)13(15)17/h1-7H,8H2,(H2,15,17)
InChIKeyVXWWVXNGBVVAEU-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'}

Analyze 4-[(2-fluorophenyl)methylsulfanyl]pyridine-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(((Pyridin-3-yl)methyl)sulfanyl)aniline
CID 3642065
5-Benzylsulfanyl-2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazole
CID 2746653
2-{2-[(4-Fluorophenyl)sulfanyl]ethyl}pyridine
CID 761521
4-(2-(Phenylthio)ethyl)pyridine
CID 88779
4-(2-(Benzylthio)ethyl)pyridine
CID 210230
2-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}pyridine
CID 5713317
(E)-2-(4-fluorostyryl)-5-(phenylsulfinyl)pyridine
CID 44439386
4-(3,4-Difluorophenyl)-2-pyridin-2-yl-1,3-thiazole
CID 2446134
Benzyl hydrogen [1-(pyridin-2-yl)ethylidene]carbonodithiohydrazonate
CID 3004127
2-Benzylpyridine-4-carbothioamide
CID 86209470
4-(4-Fluorophenyl)-2-pyridin-4-yl-1,3-thiazole
CID 738487
4-[2-(2,3,5,6-Tetrafluorophenyl)sulfanylethyl]pyridine
CID 658876

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methylsulfanyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[(2-fluorophenyl)methylsulfanyl]pyridine-2-carbothioamide (CID 3003011) is 4-[(2-fluorophenyl)methylsulfanyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[(2-fluorophenyl)methylsulfanyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[(2-fluorophenyl)methylsulfanyl]pyridine-2-carbothioamide is NC(=S)c1cc(SCc2ccccc2F)ccn1.
What is the InChIKey of 4-[(2-fluorophenyl)methylsulfanyl]pyridine-2-carbothioamide?
The InChIKey is VXWWVXNGBVVAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2S2/c14-11-4-2-1-3-9(11)8-18-10-5-6-16-12(7-10)13(15)17/h1-7H,8H2,(H2,15,17).
What are the key properties of 4-[(2-fluorophenyl)methylsulfanyl]pyridine-2-carbothioamide?
4-[(2-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-[(2-fluorophenyl)methylsulfanyl]pyridine-2-carbothioamide is sourced from PubChem (CID 3003011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).