3-[[(3-fluoro-2-pyridinyl)-methylamino]methyl]benzenecarbothioamide

C14H14FN3S — CID 62967600

IUPAC3-[[(3-fluoro-2-pyridinyl)-methylamino]methyl]benzenecarbothioamide
SMILESCN(Cc1cccc(C(N)=S)c1)c1ncccc1F
InChIInChI=1S/C14H14FN3S/c1-18(14-12(15)6-3-7-17-14)9-10-4-2-5-11(8-10)13(16)19/h2-8H,9H2,1H3,(H2,16,19)
InChIKeyFQWPKMORMCOZLW-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.49
Rot. Bonds4

About 3-[[(3-fluoro-2-pyridinyl)-methylamino]methyl]benzenecarbothioamide

3-[[(3-fluoro-2-pyridinyl)-methylamino]methyl]benzenecarbothioamide (PubChem CID 62967600) has the molecular formula C14H14FN3S and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[[(3-fluoro-2-pyridinyl)-methylamino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[(3-fluoro-2-pyridinyl)-methylamino]methyl]benzenecarbothioamide
PubChem CID62967600
Molecular FormulaC14H14FN3S
Molecular Weight275.35 g/mol
Exact Mass275.09
IUPAC Name3-[[(3-fluoro-2-pyridinyl)-methylamino]methyl]benzenecarbothioamide
SMILESCN(Cc1cccc(C(N)=S)c1)c1ncccc1F
InChIInChI=1S/C14H14FN3S/c1-18(14-12(15)6-3-7-17-14)9-10-4-2-5-11(8-10)13(16)19/h2-8H,9H2,1H3,(H2,16,19)
InChIKeyFQWPKMORMCOZLW-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

3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 60891189
3-[(N-methylanilino)methyl]benzenecarbothioamide
CID 24698703
3-[[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]methyl]benzenecarbothioamide
CID 64830250
2-[(3-bromophenyl)methyl-methylamino]pyridine-3-carbothioamide
CID 61416167
3-[[methyl-(2-methylpyrimidin-4-yl)amino]methyl]benzenecarbothioamide
CID 62967915
3-fluoro-N-[(4-fluorophenyl)methyl]-N-methylpyridin-2-amine
CID 171702410
2-[methyl(pyridin-3-ylmethyl)amino]pyridine-3-carbothioamide
CID 43563703
3-[[(6-chloropyridazin-3-yl)-methylamino]methyl]benzenecarbothioamide
CID 55140777
3-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzenecarbothioamide
CID 136973178
3-[[methyl-(5-methylpyridazin-3-yl)amino]methyl]benzenecarbothioamide
CID 106549304
3-[[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 79713240
1-(3-fluoro-2-pyridinyl)-1-methylhydrazine
CID 53402758

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-fluoro-2-pyridinyl)-methylamino]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[(3-fluoro-2-pyridinyl)-methylamino]methyl]benzenecarbothioamide (CID 62967600) is 3-[[(3-fluoro-2-pyridinyl)-methylamino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[(3-fluoro-2-pyridinyl)-methylamino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[(3-fluoro-2-pyridinyl)-methylamino]methyl]benzenecarbothioamide is CN(Cc1cccc(C(N)=S)c1)c1ncccc1F.
What is the InChIKey of 3-[[(3-fluoro-2-pyridinyl)-methylamino]methyl]benzenecarbothioamide?
The InChIKey is FQWPKMORMCOZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3S/c1-18(14-12(15)6-3-7-17-14)9-10-4-2-5-11(8-10)13(16)19/h2-8H,9H2,1H3,(H2,16,19).
What are the key properties of 3-[[(3-fluoro-2-pyridinyl)-methylamino]methyl]benzenecarbothioamide?
3-[[(3-fluoro-2-pyridinyl)-methylamino]methyl]benzenecarbothioamide 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 3-[[(3-fluoro-2-pyridinyl)-methylamino]methyl]benzenecarbothioamide is sourced from PubChem (CID 62967600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).