4-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-methylbenzenecarbothioamide

C17H19FN2S — CID 114481716

IUPAC4-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1CN(C)Cc1cccc(F)c1
InChIInChI=1S/C17H19FN2S/c1-12-8-14(17(19)21)6-7-15(12)11-20(2)10-13-4-3-5-16(18)9-13/h3-9H,10-11H2,1-2H3,(H2,19,21)
InChIKeyDAGBFXBPPNLOPC-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.40
Rot. Bonds5

About 4-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-methylbenzenecarbothioamide

4-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-methylbenzenecarbothioamide (PubChem CID 114481716) has the molecular formula C17H19FN2S and a molecular weight of 302.42 g/mol. Its IUPAC name is 4-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-methylbenzenecarbothioamide
PubChem CID114481716
Molecular FormulaC17H19FN2S
Molecular Weight302.42 g/mol
Exact Mass302.13
IUPAC Name4-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1CN(C)Cc1cccc(F)c1
InChIInChI=1S/C17H19FN2S/c1-12-8-14(17(19)21)6-7-15(12)11-20(2)10-13-4-3-5-16(18)9-13/h3-9H,10-11H2,1-2H3,(H2,19,21)
InChIKeyDAGBFXBPPNLOPC-UHFFFAOYSA-N
XLogP3.40
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.40
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

3-amino-4-[[(3-fluorophenyl)methyl-methylamino]methyl]benzamide
CID 43375822
3-methyl-4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide
CID 114481804
4-[[5-hydroxypentyl(methyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 107199866
3-[(3-fluorophenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656435
3-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]benzenecarbothioamide
CID 107306426
2-[(4-carbamothioyl-2-methylphenyl)methyl-methylamino]-N-methylacetamide
CID 114481737
2-[[(3-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzenecarbothioamide
CID 64764493
3-methyl-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide
CID 114481924
3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 60891189
3-methyl-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarbothioamide
CID 114481751
3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
CID 114481857
5-fluoro-2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 63289360

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-methylbenzenecarbothioamide?
The IUPAC name of 4-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-methylbenzenecarbothioamide (CID 114481716) is 4-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1CN(C)Cc1cccc(F)c1.
What is the InChIKey of 4-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-methylbenzenecarbothioamide?
The InChIKey is DAGBFXBPPNLOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2S/c1-12-8-14(17(19)21)6-7-15(12)11-20(2)10-13-4-3-5-16(18)9-13/h3-9H,10-11H2,1-2H3,(H2,19,21).
What are the key properties of 4-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-methylbenzenecarbothioamide?
4-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-methylbenzenecarbothioamide has a molecular weight of 302.42 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 114481716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).