4-fluoro-3-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]benzenecarbothioamide

C16H19FN2S2 — CID 79477781

IUPAC4-fluoro-3-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]benzenecarbothioamide
SMILESCC(Cc1cccs1)N(C)Cc1cc(C(N)=S)ccc1F
InChIInChI=1S/C16H19FN2S2/c1-11(8-14-4-3-7-21-14)19(2)10-13-9-12(16(18)20)5-6-15(13)17/h3-7,9,11H,8,10H2,1-2H3,(H2,18,20)
InChIKeyALONXBCIDBHXPU-UHFFFAOYSA-N
MW322.47 g/mol
LogP3.58
Rot. Bonds6

About 4-fluoro-3-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]benzenecarbothioamide

4-fluoro-3-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]benzenecarbothioamide (PubChem CID 79477781) has the molecular formula C16H19FN2S2 and a molecular weight of 322.47 g/mol. Its IUPAC name is 4-fluoro-3-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-3-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]benzenecarbothioamide
PubChem CID79477781
Molecular FormulaC16H19FN2S2
Molecular Weight322.47 g/mol
Exact Mass322.10
IUPAC Name4-fluoro-3-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]benzenecarbothioamide
SMILESCC(Cc1cccs1)N(C)Cc1cc(C(N)=S)ccc1F
InChIInChI=1S/C16H19FN2S2/c1-11(8-14-4-3-7-21-14)19(2)10-13-9-12(16(18)20)5-6-15(13)17/h3-7,9,11H,8,10H2,1-2H3,(H2,18,20)
InChIKeyALONXBCIDBHXPU-UHFFFAOYSA-N
XLogP3.58
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide
CID 113426033
[2-fluoro-5-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid
CID 79489167
5-chloro-2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]aniline
CID 79476388
4-[ethyl(thiophen-2-ylmethyl)amino]-3-fluorobenzenecarbothioamide
CID 61437463
4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 61436627
[2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid
CID 79486657
N'-methyl-N'-(1-thiophen-2-ylpropan-2-yl)ethane-1,2-diamine
CID 79470909
4-[[butan-2-yl(methyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 43272941
3-[[1-cyclopropylethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide
CID 43569173
4-[methyl(1-thiophen-2-ylpropan-2-yl)amino]butanethioamide
CID 79476073
4-fluoro-3-[[methyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 43272120
N'-methyl-N'-(1-thiophen-2-ylpropan-2-yl)pentane-1,5-diamine
CID 79476552

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 4-fluoro-3-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]benzenecarbothioamide (CID 79477781) is 4-fluoro-3-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-3-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 4-fluoro-3-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]benzenecarbothioamide is CC(Cc1cccs1)N(C)Cc1cc(C(N)=S)ccc1F.
What is the InChIKey of 4-fluoro-3-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]benzenecarbothioamide?
The InChIKey is ALONXBCIDBHXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2S2/c1-11(8-14-4-3-7-21-14)19(2)10-13-9-12(16(18)20)5-6-15(13)17/h3-7,9,11H,8,10H2,1-2H3,(H2,18,20).
What are the key properties of 4-fluoro-3-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]benzenecarbothioamide?
4-fluoro-3-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]benzenecarbothioamide has a molecular weight of 322.47 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 79477781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).