3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzenecarbothioamide

C13H17FN2O2S2 — CID 43648747

IUPAC3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzenecarbothioamide
SMILESCN(Cc1cc(C(N)=S)ccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17FN2O2S2/c1-16(11-4-5-20(17,18)8-11)7-10-6-9(13(15)19)2-3-12(10)14/h2-3,6,11H,4-5,7-8H2,1H3,(H2,15,19)
InChIKeyFIVDKULOZDIGOX-UHFFFAOYSA-N
MW316.42 g/mol
LogP1.08
Rot. Bonds4

About 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzenecarbothioamide

3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzenecarbothioamide (PubChem CID 43648747) has the molecular formula C13H17FN2O2S2 and a molecular weight of 316.42 g/mol. Its IUPAC name is 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzenecarbothioamide
PubChem CID43648747
Molecular FormulaC13H17FN2O2S2
Molecular Weight316.42 g/mol
Exact Mass316.07
IUPAC Name3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzenecarbothioamide
SMILESCN(Cc1cc(C(N)=S)ccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17FN2O2S2/c1-16(11-4-5-20(17,18)8-11)7-10-6-9(13(15)19)2-3-12(10)14/h2-3,6,11H,4-5,7-8H2,1H3,(H2,15,19)
InChIKeyFIVDKULOZDIGOX-UHFFFAOYSA-N
XLogP1.08
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzohydrazide
CID 107458448
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzenecarbothioamide
CID 43648754
4-fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide
CID 82738639
4-[(1,1-dioxothiolan-3-yl)-methylamino]-3,5-difluorobenzenecarbothioamide
CID 81286738
4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482501
N-[(3-amino-2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 107347272
N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 107113173
3-[[1-cyclopropylethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide
CID 43569173
N-[(5-amino-2-methylphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 82134181
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzenecarboximidamide
CID 107117783
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzoic acid
CID 107119372
4-fluoro-3-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarbothioamide
CID 112659823

Frequently Asked Questions

What is the IUPAC name of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzenecarbothioamide?
The IUPAC name of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzenecarbothioamide (CID 43648747) is 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzenecarbothioamide?
The canonical SMILES for 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzenecarbothioamide is CN(Cc1cc(C(N)=S)ccc1F)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzenecarbothioamide?
The InChIKey is FIVDKULOZDIGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2S2/c1-16(11-4-5-20(17,18)8-11)7-10-6-9(13(15)19)2-3-12(10)14/h2-3,6,11H,4-5,7-8H2,1H3,(H2,15,19).
What are the key properties of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzenecarbothioamide?
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzenecarbothioamide has a molecular weight of 316.42 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzenecarbothioamide is sourced from PubChem (CID 43648747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).