2-(cyclopropylmethylsulfonylamino)-6-fluorobenzenecarbothioamide

C11H13FN2O2S2 — CID 64988037

IUPAC2-(cyclopropylmethylsulfonylamino)-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1NS(=O)(=O)CC1CC1
InChIInChI=1S/C11H13FN2O2S2/c12-8-2-1-3-9(10(8)11(13)17)14-18(15,16)6-7-4-5-7/h1-3,7,14H,4-6H2,(H2,13,17)
InChIKeyVUTKPYLZMDSPOT-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.61
Rot. Bonds5

About 2-(cyclopropylmethylsulfonylamino)-6-fluorobenzenecarbothioamide

2-(cyclopropylmethylsulfonylamino)-6-fluorobenzenecarbothioamide (PubChem CID 64988037) has the molecular formula C11H13FN2O2S2 and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-(cyclopropylmethylsulfonylamino)-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(cyclopropylmethylsulfonylamino)-6-fluorobenzenecarbothioamide
PubChem CID64988037
Molecular FormulaC11H13FN2O2S2
Molecular Weight288.37 g/mol
Exact Mass288.04
IUPAC Name2-(cyclopropylmethylsulfonylamino)-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1NS(=O)(=O)CC1CC1
InChIInChI=1S/C11H13FN2O2S2/c12-8-2-1-3-9(10(8)11(13)17)14-18(15,16)6-7-4-5-7/h1-3,7,14H,4-6H2,(H2,13,17)
InChIKeyVUTKPYLZMDSPOT-UHFFFAOYSA-N
XLogP1.61
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopropylmethylsulfonylamino)-N'-hydroxy-6-methylbenzenecarboximidamide
CID 107801066
2-fluoro-6-[(3-methylcyclopentyl)methylamino]benzenecarbothioamide
CID 107413430
N-(2-carbamothioyl-3-fluorophenyl)cyclopropanecarboxamide
CID 43580877
2-fluoro-6-[(4-propylcyclohexyl)amino]benzenecarbothioamide
CID 79513531
N-(5-amino-2-fluorophenyl)-1-cyclohexylmethanesulfonamide
CID 61453724
2-(2,2-dicyclopropylethylamino)-6-fluorobenzenecarbothioamide
CID 79520182
4-(cyclopropylmethylsulfonylamino)-3-methoxybenzenecarbothioamide
CID 104849504
1-(2-carbamothioyl-3-fluorophenyl)-3-cyclobutylurea
CID 116658288
2-(2-carbamothioyl-3-fluoroanilino)-2-methylpropanamide
CID 79519748
N-(2-carbamothioyl-3-fluorophenyl)-2-cyclopropylpropanamide
CID 83154703
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-fluorobenzenecarbothioamide
CID 43581042
2-fluoro-6-[(2-methylcycloheptyl)amino]benzenecarbothioamide
CID 79520259

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylsulfonylamino)-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-(cyclopropylmethylsulfonylamino)-6-fluorobenzenecarbothioamide (CID 64988037) is 2-(cyclopropylmethylsulfonylamino)-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(cyclopropylmethylsulfonylamino)-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(cyclopropylmethylsulfonylamino)-6-fluorobenzenecarbothioamide is NC(=S)c1c(F)cccc1NS(=O)(=O)CC1CC1.
What is the InChIKey of 2-(cyclopropylmethylsulfonylamino)-6-fluorobenzenecarbothioamide?
The InChIKey is VUTKPYLZMDSPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2S2/c12-8-2-1-3-9(10(8)11(13)17)14-18(15,16)6-7-4-5-7/h1-3,7,14H,4-6H2,(H2,13,17).
What are the key properties of 2-(cyclopropylmethylsulfonylamino)-6-fluorobenzenecarbothioamide?
2-(cyclopropylmethylsulfonylamino)-6-fluorobenzenecarbothioamide has a molecular weight of 288.37 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylsulfonylamino)-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 64988037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).