2-fluoro-5-(heptan-2-ylsulfamoyl)benzenecarbothioamide

C14H21FN2O2S2 — CID 63288607

IUPAC2-fluoro-5-(heptan-2-ylsulfamoyl)benzenecarbothioamide
SMILESCCCCCC(C)NS(=O)(=O)c1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C14H21FN2O2S2/c1-3-4-5-6-10(2)17-21(18,19)11-7-8-13(15)12(9-11)14(16)20/h7-10,17H,3-6H2,1-2H3,(H2,16,20)
InChIKeyKHWPXWBRICFSTG-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.71
Rot. Bonds8

About 2-fluoro-5-(heptan-2-ylsulfamoyl)benzenecarbothioamide

2-fluoro-5-(heptan-2-ylsulfamoyl)benzenecarbothioamide (PubChem CID 63288607) has the molecular formula C14H21FN2O2S2 and a molecular weight of 332.47 g/mol. Its IUPAC name is 2-fluoro-5-(heptan-2-ylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-5-(heptan-2-ylsulfamoyl)benzenecarbothioamide
PubChem CID63288607
Molecular FormulaC14H21FN2O2S2
Molecular Weight332.47 g/mol
Exact Mass332.10
IUPAC Name2-fluoro-5-(heptan-2-ylsulfamoyl)benzenecarbothioamide
SMILESCCCCCC(C)NS(=O)(=O)c1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C14H21FN2O2S2/c1-3-4-5-6-10(2)17-21(18,19)11-7-8-13(15)12(9-11)14(16)20/h7-10,17H,3-6H2,1-2H3,(H2,16,20)
InChIKeyKHWPXWBRICFSTG-UHFFFAOYSA-N
XLogP2.71
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(heptan-2-ylsulfamoyl)pyridine-2-carbothioamide
CID 114614258
3-fluoro-N-heptan-2-yl-4-methoxybenzenesulfonamide
CID 42960424
4-amino-N-octan-2-ylbenzenesulfonamide
CID 61476612
3-acetyl-N-[(2R)-butan-2-yl]-4-fluorobenzenesulfonamide
CID 118684025
3-amino-2,4-difluoro-N-octan-2-ylbenzenesulfonamide
CID 107343405
4-amino-3-chloro-N-heptan-2-ylbenzenesulfonamide
CID 115329836
2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzenecarbothioamide
CID 63288509
5-(hexan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 62199105
2-methyl-4-(4-methylsulfinylbutan-2-ylsulfamoyl)benzenecarbothioamide
CID 106920369
4-(heptan-2-ylsulfamoyl)benzoic acid
CID 43420676
4-(aminomethyl)-N-octan-2-ylbenzenesulfonamide
CID 61476963
N-heptan-2-yl-3-(1-hydroxyethyl)benzenesulfonamide
CID 61466426

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(heptan-2-ylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 2-fluoro-5-(heptan-2-ylsulfamoyl)benzenecarbothioamide (CID 63288607) is 2-fluoro-5-(heptan-2-ylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-5-(heptan-2-ylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-5-(heptan-2-ylsulfamoyl)benzenecarbothioamide is CCCCCC(C)NS(=O)(=O)c1ccc(F)c(C(N)=S)c1.
What is the InChIKey of 2-fluoro-5-(heptan-2-ylsulfamoyl)benzenecarbothioamide?
The InChIKey is KHWPXWBRICFSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2S2/c1-3-4-5-6-10(2)17-21(18,19)11-7-8-13(15)12(9-11)14(16)20/h7-10,17H,3-6H2,1-2H3,(H2,16,20).
What are the key properties of 2-fluoro-5-(heptan-2-ylsulfamoyl)benzenecarbothioamide?
2-fluoro-5-(heptan-2-ylsulfamoyl)benzenecarbothioamide has a molecular weight of 332.47 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(heptan-2-ylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 63288607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).