6-[(3-chloro-4-fluorophenyl)methylamino]pyridine-2-carbothioamide

C13H11ClFN3S — CID 64596457

IUPAC6-[(3-chloro-4-fluorophenyl)methylamino]pyridine-2-carbothioamide
SMILESNC(=S)c1cccc(NCc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C13H11ClFN3S/c14-9-6-8(4-5-10(9)15)7-17-12-3-1-2-11(18-12)13(16)19/h1-6H,7H2,(H2,16,19)(H,17,18)
InChIKeyLQNRDBPUFGEDIK-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.12
Rot. Bonds4

About 6-[(3-chloro-4-fluorophenyl)methylamino]pyridine-2-carbothioamide

6-[(3-chloro-4-fluorophenyl)methylamino]pyridine-2-carbothioamide (PubChem CID 64596457) has the molecular formula C13H11ClFN3S and a molecular weight of 295.77 g/mol. Its IUPAC name is 6-[(3-chloro-4-fluorophenyl)methylamino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name6-[(3-chloro-4-fluorophenyl)methylamino]pyridine-2-carbothioamide
PubChem CID64596457
Molecular FormulaC13H11ClFN3S
Molecular Weight295.77 g/mol
Exact Mass295.03
IUPAC Name6-[(3-chloro-4-fluorophenyl)methylamino]pyridine-2-carbothioamide
SMILESNC(=S)c1cccc(NCc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C13H11ClFN3S/c14-9-6-8(4-5-10(9)15)7-17-12-3-1-2-11(18-12)13(16)19/h1-6H,7H2,(H2,16,19)(H,17,18)
InChIKeyLQNRDBPUFGEDIK-UHFFFAOYSA-N
XLogP3.12
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-2,6-diamine
CID 80647965
2-[(3-chloro-4-fluorophenyl)methylamino]pyridine-4-carbothioamide
CID 62538283
N-[(3-chloro-4-fluorophenyl)methyl]-6-hydrazinylpyridine-2-carboxamide
CID 62533307
3-[(3-chloro-4-fluorophenyl)methylamino]pyrazine-2-carbothioamide
CID 62683624
N-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine
CID 62537645
N-[(3-chloro-4-fluorophenyl)methyl]naphthalen-1-amine
CID 81144303
2,6-dichloro-N-[(3-chloro-4-fluorophenyl)methyl]aniline
CID 81145127
6-(ethylamino)pyridine-2-carbothioamide
CID 64587628
2-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-2,5-diamine
CID 62539567
6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-4-amine
CID 62533114
4-N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpyrimidine-4,6-diamine
CID 80934899
2-(3-chloro-4-fluorophenyl)ethanethioamide
CID 82671537

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-4-fluorophenyl)methylamino]pyridine-2-carbothioamide?
The IUPAC name of 6-[(3-chloro-4-fluorophenyl)methylamino]pyridine-2-carbothioamide (CID 64596457) is 6-[(3-chloro-4-fluorophenyl)methylamino]pyridine-2-carbothioamide.
What is the SMILES notation for 6-[(3-chloro-4-fluorophenyl)methylamino]pyridine-2-carbothioamide?
The canonical SMILES for 6-[(3-chloro-4-fluorophenyl)methylamino]pyridine-2-carbothioamide is NC(=S)c1cccc(NCc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 6-[(3-chloro-4-fluorophenyl)methylamino]pyridine-2-carbothioamide?
The InChIKey is LQNRDBPUFGEDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3S/c14-9-6-8(4-5-10(9)15)7-17-12-3-1-2-11(18-12)13(16)19/h1-6H,7H2,(H2,16,19)(H,17,18).
What are the key properties of 6-[(3-chloro-4-fluorophenyl)methylamino]pyridine-2-carbothioamide?
6-[(3-chloro-4-fluorophenyl)methylamino]pyridine-2-carbothioamide has a molecular weight of 295.77 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-4-fluorophenyl)methylamino]pyridine-2-carbothioamide is sourced from PubChem (CID 64596457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).