2-[[(3-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzenecarbothioamide

C16H16ClFN2S — CID 64764493

IUPAC2-[[(3-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzenecarbothioamide
SMILESCN(Cc1cccc(Cl)c1)Cc1cc(F)ccc1C(N)=S
InChIInChI=1S/C16H16ClFN2S/c1-20(9-11-3-2-4-13(17)7-11)10-12-8-14(18)5-6-15(12)16(19)21/h2-8H,9-10H2,1H3,(H2,19,21)
InChIKeyDKLALINCLYCNQT-UHFFFAOYSA-N
MW322.84 g/mol
LogP3.75
Rot. Bonds5

About 2-[[(3-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzenecarbothioamide

2-[[(3-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzenecarbothioamide (PubChem CID 64764493) has the molecular formula C16H16ClFN2S and a molecular weight of 322.84 g/mol. Its IUPAC name is 2-[[(3-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[[(3-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzenecarbothioamide
PubChem CID64764493
Molecular FormulaC16H16ClFN2S
Molecular Weight322.84 g/mol
Exact Mass322.07
IUPAC Name2-[[(3-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzenecarbothioamide
SMILESCN(Cc1cccc(Cl)c1)Cc1cc(F)ccc1C(N)=S
InChIInChI=1S/C16H16ClFN2S/c1-20(9-11-3-2-4-13(17)7-11)10-12-8-14(18)5-6-15(12)16(19)21/h2-8H,9-10H2,1H3,(H2,19,21)
InChIKeyDKLALINCLYCNQT-UHFFFAOYSA-N
XLogP3.75
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 53.75
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

4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzenecarbothioamide
CID 64765230
2-chloro-4-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 62948291
5-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 63518374
3-[[(3-chlorophenyl)methyl-methylamino]methyl]-2-fluorobenzoic acid
CID 107119400
2-[(3-chlorophenyl)methyl-methylamino]-1-(2,5-difluorophenyl)ethanone
CID 60650523
N-[(3-chlorophenyl)methyl]-2,4-difluoro-N-methylbenzamide
CID 78771235
4-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-methylbenzenecarbothioamide
CID 114481716
2-[(3-chlorophenyl)methyl-methylamino]-4-methoxybenzenecarbothioamide
CID 81297786
4-fluoro-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide
CID 64763592
3-[[(3-chlorophenyl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 76903702
4-fluoro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzenecarbothioamide
CID 64765776
3-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]benzenecarbothioamide
CID 107306426

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzenecarbothioamide?
The IUPAC name of 2-[[(3-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzenecarbothioamide (CID 64764493) is 2-[[(3-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[[(3-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[[(3-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzenecarbothioamide is CN(Cc1cccc(Cl)c1)Cc1cc(F)ccc1C(N)=S.
What is the InChIKey of 2-[[(3-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzenecarbothioamide?
The InChIKey is DKLALINCLYCNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2S/c1-20(9-11-3-2-4-13(17)7-11)10-12-8-14(18)5-6-15(12)16(19)21/h2-8H,9-10H2,1H3,(H2,19,21).
What are the key properties of 2-[[(3-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzenecarbothioamide?
2-[[(3-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzenecarbothioamide has a molecular weight of 322.84 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzenecarbothioamide is sourced from PubChem (CID 64764493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).