5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide

C15H21FN2OS — CID 107879246

IUPAC5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
SMILESCCN(Cc1ccc(F)c(C(N)=S)c1)CC1CCCO1
InChIInChI=1S/C15H21FN2OS/c1-2-18(10-12-4-3-7-19-12)9-11-5-6-14(16)13(8-11)15(17)20/h5-6,8,12H,2-4,7,9-10H2,1H3,(H2,17,20)
InChIKeyDAFFRJQDUWKSKU-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.46
Rot. Bonds6

About 5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide

5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107879246) has the molecular formula C15H21FN2OS and a molecular weight of 296.41 g/mol. Its IUPAC name is 5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
PubChem CID107879246
Molecular FormulaC15H21FN2OS
Molecular Weight296.41 g/mol
Exact Mass296.14
IUPAC Name5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
SMILESCCN(Cc1ccc(F)c(C(N)=S)c1)CC1CCCO1
InChIInChI=1S/C15H21FN2OS/c1-2-18(10-12-4-3-7-19-12)9-11-5-6-14(16)13(8-11)15(17)20/h5-6,8,12H,2-4,7,9-10H2,1H3,(H2,17,20)
InChIKeyDAFFRJQDUWKSKU-UHFFFAOYSA-N
XLogP2.46
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.46
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

2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzenecarbothioamide
CID 107879242
5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid
CID 107880699
5-[[ethyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 114012052
4-[[ethyl(oxolan-2-ylmethyl)amino]methyl]aniline
CID 43458835
3-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 76904078
5-[[cyclobutyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879514
4-[ethyl(oxolan-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286006
2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid
CID 107880722
5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-methoxyaniline
CID 61433743
5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879261
3-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-4-fluorobenzohydrazide
CID 107458511
4-[[ethyl(oxan-2-ylmethyl)amino]methyl]aniline
CID 43591939

Frequently Asked Questions

What is the IUPAC name of 5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide (CID 107879246) is 5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide is CCN(Cc1ccc(F)c(C(N)=S)c1)CC1CCCO1.
What is the InChIKey of 5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is DAFFRJQDUWKSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2OS/c1-2-18(10-12-4-3-7-19-12)9-11-5-6-14(16)13(8-11)15(17)20/h5-6,8,12H,2-4,7,9-10H2,1H3,(H2,17,20).
What are the key properties of 5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide?
5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 296.41 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107879246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).