2-fluoro-5-[(3-fluoro-N-methylanilino)methyl]benzenecarbothioamide

C15H14F2N2S — CID 107879346

IUPAC2-fluoro-5-[(3-fluoro-N-methylanilino)methyl]benzenecarbothioamide
SMILESCN(Cc1ccc(F)c(C(N)=S)c1)c1cccc(F)c1
InChIInChI=1S/C15H14F2N2S/c1-19(12-4-2-3-11(16)8-12)9-10-5-6-14(17)13(7-10)15(18)20/h2-8H,9H2,1H3,(H2,18,20)
InChIKeyCXQRXIDVDPMNRF-UHFFFAOYSA-N
MW292.35 g/mol
LogP3.24
Rot. Bonds4

About 2-fluoro-5-[(3-fluoro-N-methylanilino)methyl]benzenecarbothioamide

2-fluoro-5-[(3-fluoro-N-methylanilino)methyl]benzenecarbothioamide (PubChem CID 107879346) has the molecular formula C15H14F2N2S and a molecular weight of 292.35 g/mol. Its IUPAC name is 2-fluoro-5-[(3-fluoro-N-methylanilino)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-5-[(3-fluoro-N-methylanilino)methyl]benzenecarbothioamide
PubChem CID107879346
Molecular FormulaC15H14F2N2S
Molecular Weight292.35 g/mol
Exact Mass292.08
IUPAC Name2-fluoro-5-[(3-fluoro-N-methylanilino)methyl]benzenecarbothioamide
SMILESCN(Cc1ccc(F)c(C(N)=S)c1)c1cccc(F)c1
InChIInChI=1S/C15H14F2N2S/c1-19(12-4-2-3-11(16)8-12)9-10-5-6-14(17)13(7-10)15(18)20/h2-8H,9H2,1H3,(H2,18,20)
InChIKeyCXQRXIDVDPMNRF-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-[[cyclobutyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879514
2-chloro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 62948121
2-fluoro-4-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 115485286
5-[[ethyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 114012052
2-chloro-4-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 62948291
N-[[4-(1-aminopropan-2-yl)phenyl]methyl]-3-fluoro-N-methylaniline
CID 105347442
2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107879377
2-[(4-ethyl-N-methylanilino)methyl]-5-fluorobenzenecarbothioamide
CID 63293153
2-fluoro-6-[(3-fluoro-N-methylanilino)methyl]phenol
CID 112616216
3-[(N-methylanilino)methyl]benzenecarbothioamide
CID 24698703
2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzenecarbothioamide
CID 107879242
4-[(3-fluorophenyl)methyl-methylamino]-N'-hydroxy-2-methylbenzenecarboximidamide
CID 81274312

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(3-fluoro-N-methylanilino)methyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-5-[(3-fluoro-N-methylanilino)methyl]benzenecarbothioamide (CID 107879346) is 2-fluoro-5-[(3-fluoro-N-methylanilino)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-5-[(3-fluoro-N-methylanilino)methyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-5-[(3-fluoro-N-methylanilino)methyl]benzenecarbothioamide is CN(Cc1ccc(F)c(C(N)=S)c1)c1cccc(F)c1.
What is the InChIKey of 2-fluoro-5-[(3-fluoro-N-methylanilino)methyl]benzenecarbothioamide?
The InChIKey is CXQRXIDVDPMNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2S/c1-19(12-4-2-3-11(16)8-12)9-10-5-6-14(17)13(7-10)15(18)20/h2-8H,9H2,1H3,(H2,18,20).
What are the key properties of 2-fluoro-5-[(3-fluoro-N-methylanilino)methyl]benzenecarbothioamide?
2-fluoro-5-[(3-fluoro-N-methylanilino)methyl]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 2-fluoro-5-[(3-fluoro-N-methylanilino)methyl]benzenecarbothioamide is sourced from PubChem (CID 107879346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).