2,3-difluoro-4-(pyridin-2-ylmethylamino)benzenecarbothioamide

C13H11F2N3S — CID 107934445

IUPAC2,3-difluoro-4-(pyridin-2-ylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCc2ccccn2)c(F)c1F
InChIInChI=1S/C13H11F2N3S/c14-11-9(13(16)19)4-5-10(12(11)15)18-7-8-3-1-2-6-17-8/h1-6,18H,7H2,(H2,16,19)
InChIKeyQSFNXRONIQOECW-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.61
Rot. Bonds4

About 2,3-difluoro-4-(pyridin-2-ylmethylamino)benzenecarbothioamide

2,3-difluoro-4-(pyridin-2-ylmethylamino)benzenecarbothioamide (PubChem CID 107934445) has the molecular formula C13H11F2N3S and a molecular weight of 279.31 g/mol. Its IUPAC name is 2,3-difluoro-4-(pyridin-2-ylmethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-(pyridin-2-ylmethylamino)benzenecarbothioamide
PubChem CID107934445
Molecular FormulaC13H11F2N3S
Molecular Weight279.31 g/mol
Exact Mass279.06
IUPAC Name2,3-difluoro-4-(pyridin-2-ylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCc2ccccn2)c(F)c1F
InChIInChI=1S/C13H11F2N3S/c14-11-9(13(16)19)4-5-10(12(11)15)18-7-8-3-1-2-6-17-8/h1-6,18H,7H2,(H2,16,19)
InChIKeyQSFNXRONIQOECW-UHFFFAOYSA-N
XLogP2.61
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.61
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

3-methyl-2-(pyridin-2-ylmethylamino)benzenecarbothioamide
CID 107107768
3-bromo-4-(pyridin-2-ylmethylamino)benzenecarbothioamide
CID 82804317
2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzenecarbothioamide
CID 107934495
2-(4-carbamothioyl-2,3-difluoroanilino)acetamide
CID 107934350
2,3-difluoro-4-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide
CID 107935087
methyl 2,3-difluoro-4-(2-pyridin-2-ylethylamino)benzoate
CID 79834307
2,3-difluoro-4-(2-pyrazol-1-ylethylamino)benzenecarbothioamide
CID 107934666
2,3-difluoro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide
CID 107934717
4-fluoro-2-iodo-N-(pyridin-2-ylmethyl)aniline
CID 79769623
2-(difluoromethyl)-1-N-(pyridin-2-ylmethyl)benzene-1,4-diamine
CID 63750057
2,3-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 107934886
2-bromo-4-[(3-ethyl-2-pyridinyl)methylamino]-3-fluorobenzenecarbothioamide
CID 107535317

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(pyridin-2-ylmethylamino)benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-(pyridin-2-ylmethylamino)benzenecarbothioamide (CID 107934445) is 2,3-difluoro-4-(pyridin-2-ylmethylamino)benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-(pyridin-2-ylmethylamino)benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-(pyridin-2-ylmethylamino)benzenecarbothioamide is NC(=S)c1ccc(NCc2ccccn2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(pyridin-2-ylmethylamino)benzenecarbothioamide?
The InChIKey is QSFNXRONIQOECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3S/c14-11-9(13(16)19)4-5-10(12(11)15)18-7-8-3-1-2-6-17-8/h1-6,18H,7H2,(H2,16,19).
What are the key properties of 2,3-difluoro-4-(pyridin-2-ylmethylamino)benzenecarbothioamide?
2,3-difluoro-4-(pyridin-2-ylmethylamino)benzenecarbothioamide has a molecular weight of 279.31 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(pyridin-2-ylmethylamino)benzenecarbothioamide is sourced from PubChem (CID 107934445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).