2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzenecarbothioamide

C14H11F3N2S — CID 107934495

IUPAC2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NCc2cccc(F)c2)c(F)c1F
InChIInChI=1S/C14H11F3N2S/c15-9-3-1-2-8(6-9)7-19-11-5-4-10(14(18)20)12(16)13(11)17/h1-6,19H,7H2,(H2,18,20)
InChIKeyRPBUQRXQMRMLHR-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.35
Rot. Bonds4

About 2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzenecarbothioamide

2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzenecarbothioamide (PubChem CID 107934495) has the molecular formula C14H11F3N2S and a molecular weight of 296.32 g/mol. Its IUPAC name is 2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzenecarbothioamide
PubChem CID107934495
Molecular FormulaC14H11F3N2S
Molecular Weight296.32 g/mol
Exact Mass296.06
IUPAC Name2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NCc2cccc(F)c2)c(F)c1F
InChIInChI=1S/C14H11F3N2S/c15-9-3-1-2-8(6-9)7-19-11-5-4-10(14(18)20)12(16)13(11)17/h1-6,19H,7H2,(H2,18,20)
InChIKeyRPBUQRXQMRMLHR-UHFFFAOYSA-N
XLogP3.35
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzoic acid
CID 79837694
2-[(3-fluorophenyl)methylamino]-4-methoxybenzenecarbothioamide
CID 81306829
3-chloro-2-fluoro-N-[(3-fluorophenyl)methyl]aniline
CID 28879731
5-amino-2-[(3-fluorophenyl)methylamino]benzoic acid
CID 54887767
2-[(3-fluorophenyl)methylamino]-6-methylpyridine-4-carbothioamide
CID 114767192
2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine
CID 28970511
2-(4-carbamothioyl-2,3-difluoroanilino)acetamide
CID 107934350
2,3-difluoro-4-(pyridin-2-ylmethylamino)benzenecarbothioamide
CID 107934445
5-fluoro-2-(pyridin-3-ylmethylamino)benzenecarbothioamide
CID 63672661
1-[(3-fluorophenyl)methyl]-3-(2,3,4-trifluorophenyl)urea
CID 108892644
3,4-difluoro-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine
CID 55086262
2-[(3-fluorophenyl)methylcarbamoylamino]benzamide
CID 108898547

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzenecarbothioamide (CID 107934495) is 2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzenecarbothioamide is NC(=S)c1ccc(NCc2cccc(F)c2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzenecarbothioamide?
The InChIKey is RPBUQRXQMRMLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2S/c15-9-3-1-2-8(6-9)7-19-11-5-4-10(14(18)20)12(16)13(11)17/h1-6,19H,7H2,(H2,18,20).
What are the key properties of 2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzenecarbothioamide?
2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzenecarbothioamide has a molecular weight of 296.32 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 107934495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).