4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-fluorobenzenecarbothioamide

C14H21FN2OS — CID 55011380

IUPAC4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-fluorobenzenecarbothioamide
SMILESCCN(Cc1ccc(C(N)=S)cc1F)C(C)COC
InChIInChI=1S/C14H21FN2OS/c1-4-17(10(2)9-18-3)8-12-6-5-11(14(16)19)7-13(12)15/h5-7,10H,4,8-9H2,1-3H3,(H2,16,19)
InChIKeyLIFDBCJUUQXZEA-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.32
Rot. Bonds7

About 4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-fluorobenzenecarbothioamide

4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-fluorobenzenecarbothioamide (PubChem CID 55011380) has the molecular formula C14H21FN2OS and a molecular weight of 284.40 g/mol. Its IUPAC name is 4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-fluorobenzenecarbothioamide
PubChem CID55011380
Molecular FormulaC14H21FN2OS
Molecular Weight284.40 g/mol
Exact Mass284.14
IUPAC Name4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-fluorobenzenecarbothioamide
SMILESCCN(Cc1ccc(C(N)=S)cc1F)C(C)COC
InChIInChI=1S/C14H21FN2OS/c1-4-17(10(2)9-18-3)8-12-6-5-11(14(16)19)7-13(12)15/h5-7,10H,4,8-9H2,1-3H3,(H2,16,19)
InChIKeyLIFDBCJUUQXZEA-UHFFFAOYSA-N
XLogP2.32
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.32
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

3-fluoro-4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide
CID 43269585
4-[[bis(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 61418959
3-fluoro-4-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]benzoic acid
CID 63075070
4-[[butan-2-yl(methyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 43272941
3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide
CID 24706679
3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]benzenecarbothioamide
CID 106447691
4-[[cyclopropyl(ethyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 43264198
2-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-6-fluorophenol
CID 112616142
4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 113468697
3-fluoro-4-(propoxymethyl)benzenecarbothioamide
CID 43248082
3-fluoro-4-(3-methoxypropoxymethyl)benzenecarbothioamide
CID 54936205
4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzoic acid
CID 63075063

Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-fluorobenzenecarbothioamide (CID 55011380) is 4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-fluorobenzenecarbothioamide is CCN(Cc1ccc(C(N)=S)cc1F)C(C)COC.
What is the InChIKey of 4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-fluorobenzenecarbothioamide?
The InChIKey is LIFDBCJUUQXZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2OS/c1-4-17(10(2)9-18-3)8-12-6-5-11(14(16)19)7-13(12)15/h5-7,10H,4,8-9H2,1-3H3,(H2,16,19).
What are the key properties of 4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-fluorobenzenecarbothioamide?
4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-fluorobenzenecarbothioamide has a molecular weight of 284.40 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 55011380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).