5-fluoro-2-[(2-fluorophenyl)methyl-methylamino]benzenecarbothioamide

C15H14F2N2S — CID 63673025

IUPAC5-fluoro-2-[(2-fluorophenyl)methyl-methylamino]benzenecarbothioamide
SMILESCN(Cc1ccccc1F)c1ccc(F)cc1C(N)=S
InChIInChI=1S/C15H14F2N2S/c1-19(9-10-4-2-3-5-13(10)17)14-7-6-11(16)8-12(14)15(18)20/h2-8H,9H2,1H3,(H2,18,20)
InChIKeyPCESXTUZZKSHRB-UHFFFAOYSA-N
MW292.35 g/mol
LogP3.24
Rot. Bonds4

About 5-fluoro-2-[(2-fluorophenyl)methyl-methylamino]benzenecarbothioamide

5-fluoro-2-[(2-fluorophenyl)methyl-methylamino]benzenecarbothioamide (PubChem CID 63673025) has the molecular formula C15H14F2N2S and a molecular weight of 292.35 g/mol. Its IUPAC name is 5-fluoro-2-[(2-fluorophenyl)methyl-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-[(2-fluorophenyl)methyl-methylamino]benzenecarbothioamide
PubChem CID63673025
Molecular FormulaC15H14F2N2S
Molecular Weight292.35 g/mol
Exact Mass292.08
IUPAC Name5-fluoro-2-[(2-fluorophenyl)methyl-methylamino]benzenecarbothioamide
SMILESCN(Cc1ccccc1F)c1ccc(F)cc1C(N)=S
InChIInChI=1S/C15H14F2N2S/c1-19(9-10-4-2-3-5-13(10)17)14-7-6-11(16)8-12(14)15(18)20/h2-8H,9H2,1H3,(H2,18,20)
InChIKeyPCESXTUZZKSHRB-UHFFFAOYSA-N
XLogP3.24
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[furan-2-ylmethyl(methyl)amino]benzenecarbothioamide
CID 63673360
2-(2-carbamothioyl-4-fluoro-N-methylanilino)acetamide
CID 63672665
5-chloro-2-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 62493688
5-bromo-2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide
CID 114891434
2-[(2-chlorophenyl)methyl-methylamino]-5-fluorobenzenecarboximidamide
CID 63673253
5-bromo-2-[(2-fluorophenyl)methyl-methylamino]benzenecarboximidamide
CID 114892900
4-chloro-1-N-[(2-fluorophenyl)methyl]-1-N-methylbenzene-1,2-diamine
CID 43577989
2-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 61417210
2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide
CID 61420434
[2-[(2-fluorophenyl)methyl-methylamino]phenyl]methanol
CID 61412891
methyl 3-(2-carbamothioyl-4-fluoro-N-methylanilino)propanoate
CID 63672514
1-N-[(2-fluorophenyl)methyl]-2-iodo-1-N-methylbenzene-1,4-diamine
CID 66094772

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(2-fluorophenyl)methyl-methylamino]benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-[(2-fluorophenyl)methyl-methylamino]benzenecarbothioamide (CID 63673025) is 5-fluoro-2-[(2-fluorophenyl)methyl-methylamino]benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-[(2-fluorophenyl)methyl-methylamino]benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-[(2-fluorophenyl)methyl-methylamino]benzenecarbothioamide is CN(Cc1ccccc1F)c1ccc(F)cc1C(N)=S.
What is the InChIKey of 5-fluoro-2-[(2-fluorophenyl)methyl-methylamino]benzenecarbothioamide?
The InChIKey is PCESXTUZZKSHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2S/c1-19(9-10-4-2-3-5-13(10)17)14-7-6-11(16)8-12(14)15(18)20/h2-8H,9H2,1H3,(H2,18,20).
What are the key properties of 5-fluoro-2-[(2-fluorophenyl)methyl-methylamino]benzenecarbothioamide?
5-fluoro-2-[(2-fluorophenyl)methyl-methylamino]benzenecarbothioamide has a molecular weight of 292.35 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(2-fluorophenyl)methyl-methylamino]benzenecarbothioamide is sourced from PubChem (CID 63673025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).