5-fluoro-2-(pyridin-3-ylmethylamino)benzenecarbothioamide

C13H12FN3S — CID 63672661

IUPAC5-fluoro-2-(pyridin-3-ylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1NCc1cccnc1
InChIInChI=1S/C13H12FN3S/c14-10-3-4-12(11(6-10)13(15)18)17-8-9-2-1-5-16-7-9/h1-7,17H,8H2,(H2,15,18)
InChIKeyUMKXDPIHMHTRMZ-UHFFFAOYSA-N
MW261.33 g/mol
LogP2.47
Rot. Bonds4

About 5-fluoro-2-(pyridin-3-ylmethylamino)benzenecarbothioamide

5-fluoro-2-(pyridin-3-ylmethylamino)benzenecarbothioamide (PubChem CID 63672661) has the molecular formula C13H12FN3S and a molecular weight of 261.33 g/mol. Its IUPAC name is 5-fluoro-2-(pyridin-3-ylmethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-(pyridin-3-ylmethylamino)benzenecarbothioamide
PubChem CID63672661
Molecular FormulaC13H12FN3S
Molecular Weight261.33 g/mol
Exact Mass261.07
IUPAC Name5-fluoro-2-(pyridin-3-ylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1NCc1cccnc1
InChIInChI=1S/C13H12FN3S/c14-10-3-4-12(11(6-10)13(15)18)17-8-9-2-1-5-16-7-9/h1-7,17H,8H2,(H2,15,18)
InChIKeyUMKXDPIHMHTRMZ-UHFFFAOYSA-N
XLogP2.47
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 52.47
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

N-(2,4-difluorophenyl)-6-(pyridin-3-ylmethylamino)pyridazine-3-carboxamide
CID 109121063
2-fluoro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide
CID 115367976
2,6-dimethyl-4-(pyridin-3-ylmethylamino)pyridine-3-carbothioamide
CID 81053983
3-N-(2,4-difluorophenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952290
5-fluoro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzenecarbothioamide
CID 55234103
2-(pyridin-3-ylmethylamino)benzoic acid;dihydrochloride
CID 17059960
4-bromo-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine
CID 43115534
2-[2-(dimethylamino)ethylamino]-5-fluorobenzenecarbothioamide
CID 63673179
5-fluoro-3-N-(pyridin-3-ylmethyl)benzene-1,3-diamine
CID 60876890
5-fluoro-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
CID 55232902
2-N-(pyridin-3-ylmethyl)benzene-1,2-diamine
CID 22184587
2-(tert-butylamino)-5-fluorobenzenecarbothioamide
CID 63672652

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(pyridin-3-ylmethylamino)benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-(pyridin-3-ylmethylamino)benzenecarbothioamide (CID 63672661) is 5-fluoro-2-(pyridin-3-ylmethylamino)benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-(pyridin-3-ylmethylamino)benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-(pyridin-3-ylmethylamino)benzenecarbothioamide is NC(=S)c1cc(F)ccc1NCc1cccnc1.
What is the InChIKey of 5-fluoro-2-(pyridin-3-ylmethylamino)benzenecarbothioamide?
The InChIKey is UMKXDPIHMHTRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3S/c14-10-3-4-12(11(6-10)13(15)18)17-8-9-2-1-5-16-7-9/h1-7,17H,8H2,(H2,15,18).
What are the key properties of 5-fluoro-2-(pyridin-3-ylmethylamino)benzenecarbothioamide?
5-fluoro-2-(pyridin-3-ylmethylamino)benzenecarbothioamide has a molecular weight of 261.33 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(pyridin-3-ylmethylamino)benzenecarbothioamide is sourced from PubChem (CID 63672661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).