3-fluoro-4-[(2-methylpropylsulfamoylamino)methyl]benzenecarbothioamide

C12H18FN3O2S2 — CID 114815290

IUPAC3-fluoro-4-[(2-methylpropylsulfamoylamino)methyl]benzenecarbothioamide
SMILESCC(C)CNS(=O)(=O)NCc1ccc(C(N)=S)cc1F
InChIInChI=1S/C12H18FN3O2S2/c1-8(2)6-15-20(17,18)16-7-10-4-3-9(12(14)19)5-11(10)13/h3-5,8,15-16H,6-7H2,1-2H3,(H2,14,19)
InChIKeyCJAHQWSBFRSZLZ-UHFFFAOYSA-N
MW319.43 g/mol
LogP1.04
Rot. Bonds7

About 3-fluoro-4-[(2-methylpropylsulfamoylamino)methyl]benzenecarbothioamide

3-fluoro-4-[(2-methylpropylsulfamoylamino)methyl]benzenecarbothioamide (PubChem CID 114815290) has the molecular formula C12H18FN3O2S2 and a molecular weight of 319.43 g/mol. Its IUPAC name is 3-fluoro-4-[(2-methylpropylsulfamoylamino)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[(2-methylpropylsulfamoylamino)methyl]benzenecarbothioamide
PubChem CID114815290
Molecular FormulaC12H18FN3O2S2
Molecular Weight319.43 g/mol
Exact Mass319.08
IUPAC Name3-fluoro-4-[(2-methylpropylsulfamoylamino)methyl]benzenecarbothioamide
SMILESCC(C)CNS(=O)(=O)NCc1ccc(C(N)=S)cc1F
InChIInChI=1S/C12H18FN3O2S2/c1-8(2)6-15-20(17,18)16-7-10-4-3-9(12(14)19)5-11(10)13/h3-5,8,15-16H,6-7H2,1-2H3,(H2,14,19)
InChIKeyCJAHQWSBFRSZLZ-UHFFFAOYSA-N
XLogP1.04
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N'-hydroxy-4-[(2-methylpropylsulfamoylamino)methyl]benzenecarboximidamide
CID 114816592
3-fluoro-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarbothioamide
CID 63359251
4-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide
CID 63359295
4-[[(3-bromothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide
CID 63359168
3-fluoro-4-[(propylsulfamoylamino)methyl]benzenecarboximidamide
CID 114813290
3-fluoro-N'-hydroxy-4-[(2-methoxyethylsulfamoylamino)methyl]benzenecarboximidamide
CID 114816593
N-[(4-carbamothioyl-2-fluorophenyl)methyl]-4-chlorobenzamide
CID 63359465
4-[(cyclopropylsulfamoylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 114812348
3-(2-methylpropylsulfamoyl)benzenecarbothioamide
CID 24692710
3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]benzenecarbothioamide
CID 106447691
3-fluoro-4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide
CID 43269585
4-[[butan-2-yl(methyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 43272941

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2-methylpropylsulfamoylamino)methyl]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[(2-methylpropylsulfamoylamino)methyl]benzenecarbothioamide (CID 114815290) is 3-fluoro-4-[(2-methylpropylsulfamoylamino)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[(2-methylpropylsulfamoylamino)methyl]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[(2-methylpropylsulfamoylamino)methyl]benzenecarbothioamide is CC(C)CNS(=O)(=O)NCc1ccc(C(N)=S)cc1F.
What is the InChIKey of 3-fluoro-4-[(2-methylpropylsulfamoylamino)methyl]benzenecarbothioamide?
The InChIKey is CJAHQWSBFRSZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O2S2/c1-8(2)6-15-20(17,18)16-7-10-4-3-9(12(14)19)5-11(10)13/h3-5,8,15-16H,6-7H2,1-2H3,(H2,14,19).
What are the key properties of 3-fluoro-4-[(2-methylpropylsulfamoylamino)methyl]benzenecarbothioamide?
3-fluoro-4-[(2-methylpropylsulfamoylamino)methyl]benzenecarbothioamide has a molecular weight of 319.43 g/mol, XLogP of 1.04, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2-methylpropylsulfamoylamino)methyl]benzenecarbothioamide is sourced from PubChem (CID 114815290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).