2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzenecarbothioamide

C13H19FN2O2S2 — CID 63288509

IUPAC2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzenecarbothioamide
SMILESCCCN(C(C)C)S(=O)(=O)c1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C13H19FN2O2S2/c1-4-7-16(9(2)3)20(17,18)10-5-6-12(14)11(8-10)13(15)19/h5-6,8-9H,4,7H2,1-3H3,(H2,15,19)
InChIKeyDKDJTJSZIUEUSQ-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.27
Rot. Bonds6

About 2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzenecarbothioamide

2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzenecarbothioamide (PubChem CID 63288509) has the molecular formula C13H19FN2O2S2 and a molecular weight of 318.44 g/mol. Its IUPAC name is 2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzenecarbothioamide
PubChem CID63288509
Molecular FormulaC13H19FN2O2S2
Molecular Weight318.44 g/mol
Exact Mass318.09
IUPAC Name2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzenecarbothioamide
SMILESCCCN(C(C)C)S(=O)(=O)c1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C13H19FN2O2S2/c1-4-7-16(9(2)3)20(17,18)10-5-6-12(14)11(8-10)13(15)19/h5-6,8-9H,4,7H2,1-3H3,(H2,15,19)
InChIKeyDKDJTJSZIUEUSQ-UHFFFAOYSA-N
XLogP2.27
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzoic acid
CID 43269326
2-fluoro-5-[1-hydroxypropan-2-yl(methyl)sulfamoyl]benzenecarbothioamide
CID 104551999
5-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]-2-fluorobenzenecarbothioamide
CID 63289055
5-[propan-2-yl(propyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614117
2-fluoro-5-(heptan-2-ylsulfamoyl)benzenecarbothioamide
CID 63288607
5-[cyclopropyl(2-methoxyethyl)sulfamoyl]-2-fluorobenzenecarbothioamide
CID 63288473
2-fluoro-5-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]benzenecarbothioamide
CID 63865442
2-fluoro-5-[furan-3-ylmethyl(methyl)sulfamoyl]benzenecarbothioamide
CID 63289008
5-[cyclopropyl(cyclopropylmethyl)sulfamoyl]-2-fluorobenzenecarbothioamide
CID 64521555
2-[(3-amino-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetamide
CID 43576035
3-[(3,4-difluorophenyl)sulfonyl-methylamino]butanethioamide
CID 63223597
4-chloro-3-(chloromethyl)-5-fluoro-N-propan-2-yl-N-propylbenzenesulfonamide
CID 81457118

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzenecarbothioamide (CID 63288509) is 2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzenecarbothioamide is CCCN(C(C)C)S(=O)(=O)c1ccc(F)c(C(N)=S)c1.
What is the InChIKey of 2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is DKDJTJSZIUEUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2S2/c1-4-7-16(9(2)3)20(17,18)10-5-6-12(14)11(8-10)13(15)19/h5-6,8-9H,4,7H2,1-3H3,(H2,15,19).
What are the key properties of 2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzenecarbothioamide?
2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzenecarbothioamide has a molecular weight of 318.44 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 63288509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).