5-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]-2-fluorobenzenecarbothioamide

C14H21FN2O2S2 — CID 63289055

IUPAC5-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]-2-fluorobenzenecarbothioamide
SMILESCC(N(C)S(=O)(=O)c1ccc(F)c(C(N)=S)c1)C(C)(C)C
InChIInChI=1S/C14H21FN2O2S2/c1-9(14(2,3)4)17(5)21(18,19)10-6-7-12(15)11(8-10)13(16)20/h6-9H,1-5H3,(H2,16,20)
InChIKeyCOVYOYDQSBBCOO-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.52
Rot. Bonds4

About 5-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]-2-fluorobenzenecarbothioamide

5-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]-2-fluorobenzenecarbothioamide (PubChem CID 63289055) has the molecular formula C14H21FN2O2S2 and a molecular weight of 332.47 g/mol. Its IUPAC name is 5-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name5-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]-2-fluorobenzenecarbothioamide
PubChem CID63289055
Molecular FormulaC14H21FN2O2S2
Molecular Weight332.47 g/mol
Exact Mass332.10
IUPAC Name5-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]-2-fluorobenzenecarbothioamide
SMILESCC(N(C)S(=O)(=O)c1ccc(F)c(C(N)=S)c1)C(C)(C)C
InChIInChI=1S/C14H21FN2O2S2/c1-9(14(2,3)4)17(5)21(18,19)10-6-7-12(15)11(8-10)13(16)20/h6-9H,1-5H3,(H2,16,20)
InChIKeyCOVYOYDQSBBCOO-UHFFFAOYSA-N
XLogP2.52
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 5-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]-2-fluorobenzenecarbothioamide (CID 63289055) is 5-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 5-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 5-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]-2-fluorobenzenecarbothioamide is CC(N(C)S(=O)(=O)c1ccc(F)c(C(N)=S)c1)C(C)(C)C.
What is the InChIKey of 5-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]-2-fluorobenzenecarbothioamide?
The InChIKey is COVYOYDQSBBCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2S2/c1-9(14(2,3)4)17(5)21(18,19)10-6-7-12(15)11(8-10)13(16)20/h6-9H,1-5H3,(H2,16,20).
What are the key properties of 5-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]-2-fluorobenzenecarbothioamide?
5-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]-2-fluorobenzenecarbothioamide has a molecular weight of 332.47 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 63289055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).