4-[[(4-fluorophenyl)methyl-methylamino]methyl]pyridine-2-carbothioamide

C15H16FN3S — CID 63881697

IUPAC4-[[(4-fluorophenyl)methyl-methylamino]methyl]pyridine-2-carbothioamide
SMILESCN(Cc1ccc(F)cc1)Cc1ccnc(C(N)=S)c1
InChIInChI=1S/C15H16FN3S/c1-19(9-11-2-4-13(16)5-3-11)10-12-6-7-18-14(8-12)15(17)20/h2-8H,9-10H2,1H3,(H2,17,20)
InChIKeyRVLDYGIMSOCBNR-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.49
Rot. Bonds5

About 4-[[(4-fluorophenyl)methyl-methylamino]methyl]pyridine-2-carbothioamide

4-[[(4-fluorophenyl)methyl-methylamino]methyl]pyridine-2-carbothioamide (PubChem CID 63881697) has the molecular formula C15H16FN3S and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-[[(4-fluorophenyl)methyl-methylamino]methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[[(4-fluorophenyl)methyl-methylamino]methyl]pyridine-2-carbothioamide
PubChem CID63881697
Molecular FormulaC15H16FN3S
Molecular Weight289.38 g/mol
Exact Mass289.10
IUPAC Name4-[[(4-fluorophenyl)methyl-methylamino]methyl]pyridine-2-carbothioamide
SMILESCN(Cc1ccc(F)cc1)Cc1ccnc(C(N)=S)c1
InChIInChI=1S/C15H16FN3S/c1-19(9-11-2-4-13(16)5-3-11)10-12-6-7-18-14(8-12)15(17)20/h2-8H,9-10H2,1H3,(H2,17,20)
InChIKeyRVLDYGIMSOCBNR-UHFFFAOYSA-N
XLogP2.49
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.49
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-[[benzyl(methyl)amino]methyl]pyridine-2-carbothioamide
CID 63882465
4-[(4-fluoro-N-methylanilino)methyl]pyridine-2-carbothioamide
CID 63883459
4-[(dimethylamino)methyl]pyridine-2-carbothioamide
CID 63882857
4-[[methyl(propyl)amino]methyl]pyridine-2-carbothioamide
CID 63883438
4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]pyridine-2-carbothioamide
CID 63880713
4-[[methyl(propan-2-yl)amino]methyl]pyridine-2-carbothioamide
CID 63881095
4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]pyridine-2-carbothioamide
CID 63883435
4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]pyridine-2-carbothioamide
CID 63882888
4-[(N,4-dimethylanilino)methyl]pyridine-2-carbothioamide
CID 63881318
4-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]pyridine-2-carbothioamide
CID 63882102
4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]pyridine-2-carbothioamide
CID 63881324
4-[(5-fluoro-2-methylphenoxy)methyl]pyridine-2-carbothioamide
CID 102981850

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-fluorophenyl)methyl-methylamino]methyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[[(4-fluorophenyl)methyl-methylamino]methyl]pyridine-2-carbothioamide (CID 63881697) is 4-[[(4-fluorophenyl)methyl-methylamino]methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[[(4-fluorophenyl)methyl-methylamino]methyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[[(4-fluorophenyl)methyl-methylamino]methyl]pyridine-2-carbothioamide is CN(Cc1ccc(F)cc1)Cc1ccnc(C(N)=S)c1.
What is the InChIKey of 4-[[(4-fluorophenyl)methyl-methylamino]methyl]pyridine-2-carbothioamide?
The InChIKey is RVLDYGIMSOCBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3S/c1-19(9-11-2-4-13(16)5-3-11)10-12-6-7-18-14(8-12)15(17)20/h2-8H,9-10H2,1H3,(H2,17,20).
What are the key properties of 4-[[(4-fluorophenyl)methyl-methylamino]methyl]pyridine-2-carbothioamide?
4-[[(4-fluorophenyl)methyl-methylamino]methyl]pyridine-2-carbothioamide has a molecular weight of 289.38 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-fluorophenyl)methyl-methylamino]methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 63881697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).