4-[(4-fluoro-N-methylanilino)methyl]pyridine-2-carbothioamide

C14H14FN3S — CID 63883459

IUPAC4-[(4-fluoro-N-methylanilino)methyl]pyridine-2-carbothioamide
SMILESCN(Cc1ccnc(C(N)=S)c1)c1ccc(F)cc1
InChIInChI=1S/C14H14FN3S/c1-18(12-4-2-11(15)3-5-12)9-10-6-7-17-13(8-10)14(16)19/h2-8H,9H2,1H3,(H2,16,19)
InChIKeyHTSRLXLLGAVUDQ-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.49
Rot. Bonds4

About 4-[(4-fluoro-N-methylanilino)methyl]pyridine-2-carbothioamide

4-[(4-fluoro-N-methylanilino)methyl]pyridine-2-carbothioamide (PubChem CID 63883459) has the molecular formula C14H14FN3S and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-[(4-fluoro-N-methylanilino)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[(4-fluoro-N-methylanilino)methyl]pyridine-2-carbothioamide
PubChem CID63883459
Molecular FormulaC14H14FN3S
Molecular Weight275.35 g/mol
Exact Mass275.09
IUPAC Name4-[(4-fluoro-N-methylanilino)methyl]pyridine-2-carbothioamide
SMILESCN(Cc1ccnc(C(N)=S)c1)c1ccc(F)cc1
InChIInChI=1S/C14H14FN3S/c1-18(12-4-2-11(15)3-5-12)9-10-6-7-17-13(8-10)14(16)19/h2-8H,9H2,1H3,(H2,16,19)
InChIKeyHTSRLXLLGAVUDQ-UHFFFAOYSA-N
XLogP2.49
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
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-[(N,4-dimethylanilino)methyl]pyridine-2-carbothioamide
CID 63881318
4-[[(4-fluorophenyl)methyl-methylamino]methyl]pyridine-2-carbothioamide
CID 63881697
4-[(dimethylamino)methyl]pyridine-2-carbothioamide
CID 63882857
4-[[methyl(propyl)amino]methyl]pyridine-2-carbothioamide
CID 63883438
4-[[benzyl(methyl)amino]methyl]pyridine-2-carbothioamide
CID 63882465
4-[[methyl(propan-2-yl)amino]methyl]pyridine-2-carbothioamide
CID 63881095
4-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide
CID 43564551
4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]pyridine-2-carbothioamide
CID 63880713
4-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]pyridine-2-carbothioamide
CID 63882102
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
2-chloro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 62948121

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-N-methylanilino)methyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[(4-fluoro-N-methylanilino)methyl]pyridine-2-carbothioamide (CID 63883459) is 4-[(4-fluoro-N-methylanilino)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[(4-fluoro-N-methylanilino)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[(4-fluoro-N-methylanilino)methyl]pyridine-2-carbothioamide is CN(Cc1ccnc(C(N)=S)c1)c1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluoro-N-methylanilino)methyl]pyridine-2-carbothioamide?
The InChIKey is HTSRLXLLGAVUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3S/c1-18(12-4-2-11(15)3-5-12)9-10-6-7-17-13(8-10)14(16)19/h2-8H,9H2,1H3,(H2,16,19).
What are the key properties of 4-[(4-fluoro-N-methylanilino)methyl]pyridine-2-carbothioamide?
4-[(4-fluoro-N-methylanilino)methyl]pyridine-2-carbothioamide has a molecular weight of 275.35 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-N-methylanilino)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 63883459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).