4-[2-(3,5-difluorophenyl)ethylamino]-3-fluorobenzenecarbothioamide

C15H13F3N2S — CID 62615080

IUPAC4-[2-(3,5-difluorophenyl)ethylamino]-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(NCCc2cc(F)cc(F)c2)c(F)c1
InChIInChI=1S/C15H13F3N2S/c16-11-5-9(6-12(17)8-11)3-4-20-14-2-1-10(15(19)21)7-13(14)18/h1-2,5-8,20H,3-4H2,(H2,19,21)
InChIKeyWBIBNBBPULPLRF-UHFFFAOYSA-N
MW310.34 g/mol
LogP3.39
Rot. Bonds5

About 4-[2-(3,5-difluorophenyl)ethylamino]-3-fluorobenzenecarbothioamide

4-[2-(3,5-difluorophenyl)ethylamino]-3-fluorobenzenecarbothioamide (PubChem CID 62615080) has the molecular formula C15H13F3N2S and a molecular weight of 310.34 g/mol. Its IUPAC name is 4-[2-(3,5-difluorophenyl)ethylamino]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(3,5-difluorophenyl)ethylamino]-3-fluorobenzenecarbothioamide
PubChem CID62615080
Molecular FormulaC15H13F3N2S
Molecular Weight310.34 g/mol
Exact Mass310.08
IUPAC Name4-[2-(3,5-difluorophenyl)ethylamino]-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(NCCc2cc(F)cc(F)c2)c(F)c1
InChIInChI=1S/C15H13F3N2S/c16-11-5-9(6-12(17)8-11)3-4-20-14-2-1-10(15(19)21)7-13(14)18/h1-2,5-8,20H,3-4H2,(H2,19,21)
InChIKeyWBIBNBBPULPLRF-UHFFFAOYSA-N
XLogP3.39
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 53.39
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

3-fluoro-4-(2-pyridin-4-ylethylamino)benzenecarbothioamide
CID 54944077
3-fluoro-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide
CID 106418060
3-fluoro-4-(pentylamino)benzenecarbothioamide
CID 43657742
3-fluoro-4-(5-methylhexylamino)benzenecarbothioamide
CID 113287511
3-fluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide
CID 43657809
3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide
CID 106418115
4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide
CID 43657806
4-[2-[cyclopropyl(methyl)amino]ethylamino]-3-fluorobenzenecarbothioamide
CID 62979755
3-[2-(4-carbamothioyl-2-fluoroanilino)ethyl]-1,1-dimethylurea
CID 83121325
3-fluoro-4-(methylamino)benzenecarbothioamide
CID 43657682
N-[2-(3,5-difluorophenyl)ethyl]-2-fluoro-4-nitroaniline
CID 62301494
N-tert-butyl-2-(4-carbamothioyl-2-fluoroanilino)acetamide
CID 115356360

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-difluorophenyl)ethylamino]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[2-(3,5-difluorophenyl)ethylamino]-3-fluorobenzenecarbothioamide (CID 62615080) is 4-[2-(3,5-difluorophenyl)ethylamino]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[2-(3,5-difluorophenyl)ethylamino]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[2-(3,5-difluorophenyl)ethylamino]-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(NCCc2cc(F)cc(F)c2)c(F)c1.
What is the InChIKey of 4-[2-(3,5-difluorophenyl)ethylamino]-3-fluorobenzenecarbothioamide?
The InChIKey is WBIBNBBPULPLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2S/c16-11-5-9(6-12(17)8-11)3-4-20-14-2-1-10(15(19)21)7-13(14)18/h1-2,5-8,20H,3-4H2,(H2,19,21).
What are the key properties of 4-[2-(3,5-difluorophenyl)ethylamino]-3-fluorobenzenecarbothioamide?
4-[2-(3,5-difluorophenyl)ethylamino]-3-fluorobenzenecarbothioamide has a molecular weight of 310.34 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-difluorophenyl)ethylamino]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 62615080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).