2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzenecarbothioamide

C14H19FN2OS — CID 107879242

IUPAC2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1ccc(F)c(C(N)=S)c1)CC1CCCO1
InChIInChI=1S/C14H19FN2OS/c1-17(9-11-3-2-6-18-11)8-10-4-5-13(15)12(7-10)14(16)19/h4-5,7,11H,2-3,6,8-9H2,1H3,(H2,16,19)
InChIKeyXHQBRHNUWZBPOV-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.07
Rot. Bonds5

About 2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzenecarbothioamide

2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzenecarbothioamide (PubChem CID 107879242) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzenecarbothioamide
PubChem CID107879242
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC Name2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1ccc(F)c(C(N)=S)c1)CC1CCCO1
InChIInChI=1S/C14H19FN2OS/c1-17(9-11-3-2-6-18-11)8-10-4-5-13(15)12(7-10)14(16)19/h4-5,7,11H,2-3,6,8-9H2,1H3,(H2,16,19)
InChIKeyXHQBRHNUWZBPOV-UHFFFAOYSA-N
XLogP2.07
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.07
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

5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879246
2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid
CID 107880722
2-fluoro-4-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenol
CID 107693985
2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107879377
4-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide
CID 61431885
3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide
CID 61431933
5-[[cyclobutyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879514
2-fluoro-4-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid
CID 106699147
2-fluoro-5-[[methyl(oxan-2-ylmethyl)amino]methyl]benzonitrile
CID 103758414
2-methyl-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline
CID 61436320
5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid
CID 107880699
2-methoxy-5-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarboximidamide
CID 65339795

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzenecarbothioamide (CID 107879242) is 2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzenecarbothioamide is CN(Cc1ccc(F)c(C(N)=S)c1)CC1CCCO1.
What is the InChIKey of 2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzenecarbothioamide?
The InChIKey is XHQBRHNUWZBPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2OS/c1-17(9-11-3-2-6-18-11)8-10-4-5-13(15)12(7-10)14(16)19/h4-5,7,11H,2-3,6,8-9H2,1H3,(H2,16,19).
What are the key properties of 2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzenecarbothioamide?
2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzenecarbothioamide has a molecular weight of 282.38 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 107879242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).