2-fluoro-5-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]benzenecarbothioamide

C13H17FN2O2S2 — CID 63865442

IUPAC2-fluoro-5-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]benzenecarbothioamide
SMILESCC1CC1CN(C)S(=O)(=O)c1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C13H17FN2O2S2/c1-8-5-9(8)7-16(2)20(17,18)10-3-4-12(14)11(6-10)13(15)19/h3-4,6,8-9H,5,7H2,1-2H3,(H2,15,19)
InChIKeyPBIVYQKAUHIBFU-UHFFFAOYSA-N
MW316.42 g/mol
LogP1.74
Rot. Bonds5

About 2-fluoro-5-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]benzenecarbothioamide

2-fluoro-5-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]benzenecarbothioamide (PubChem CID 63865442) has the molecular formula C13H17FN2O2S2 and a molecular weight of 316.42 g/mol. Its IUPAC name is 2-fluoro-5-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-5-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]benzenecarbothioamide
PubChem CID63865442
Molecular FormulaC13H17FN2O2S2
Molecular Weight316.42 g/mol
Exact Mass316.07
IUPAC Name2-fluoro-5-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]benzenecarbothioamide
SMILESCC1CC1CN(C)S(=O)(=O)c1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C13H17FN2O2S2/c1-8-5-9(8)7-16(2)20(17,18)10-3-4-12(14)11(6-10)13(15)19/h3-4,6,8-9H,5,7H2,1-2H3,(H2,15,19)
InChIKeyPBIVYQKAUHIBFU-UHFFFAOYSA-N
XLogP1.74
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-fluoro-5-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-3-fluoro-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 82844261
5-[cyclopropyl(cyclopropylmethyl)sulfamoyl]-2-fluorobenzenecarbothioamide
CID 64521555
4-N-methyl-4-N-[(2-methylcyclopropyl)methyl]benzene-1,4-disulfonamide
CID 63858844
4-hydroxy-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 63858811
2-fluoro-5-[furan-3-ylmethyl(methyl)sulfamoyl]benzenecarbothioamide
CID 63289008
2-fluoro-5-[1-hydroxypropan-2-yl(methyl)sulfamoyl]benzenecarbothioamide
CID 104551999
2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzenecarbothioamide
CID 63288509
5-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]-2-fluorobenzenecarbothioamide
CID 63289055
5-[cyclopropyl(2-methoxyethyl)sulfamoyl]-2-fluorobenzenecarbothioamide
CID 63288473
6-hydrazinyl-N-methyl-N-[(2-methylcyclopropyl)methyl]pyridine-3-sulfonamide
CID 63859152
4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 81435842
N-methyl-4-(methylaminomethyl)-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 63860031

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-5-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]benzenecarbothioamide (CID 63865442) is 2-fluoro-5-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-5-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-5-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]benzenecarbothioamide is CC1CC1CN(C)S(=O)(=O)c1ccc(F)c(C(N)=S)c1.
What is the InChIKey of 2-fluoro-5-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]benzenecarbothioamide?
The InChIKey is PBIVYQKAUHIBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2S2/c1-8-5-9(8)7-16(2)20(17,18)10-3-4-12(14)11(6-10)13(15)19/h3-4,6,8-9H,5,7H2,1-2H3,(H2,15,19).
What are the key properties of 2-fluoro-5-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]benzenecarbothioamide?
2-fluoro-5-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]benzenecarbothioamide has a molecular weight of 316.42 g/mol, XLogP of 1.74, 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-[(2-methylcyclopropyl)methyl]sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 63865442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).