2-[(4-bromo-2,5-difluorophenyl)sulfamoyl]propanethioamide

C9H9BrF2N2O2S2 — CID 107612208

IUPAC2-[(4-bromo-2,5-difluorophenyl)sulfamoyl]propanethioamide
SMILESCC(C(N)=S)S(=O)(=O)Nc1cc(F)c(Br)cc1F
InChIInChI=1S/C9H9BrF2N2O2S2/c1-4(9(13)17)18(15,16)14-8-3-6(11)5(10)2-7(8)12/h2-4,14H,1H3,(H2,13,17)
InChIKeyVRBUVPNBGCRTCB-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.14
Rot. Bonds4

About 2-[(4-bromo-2,5-difluorophenyl)sulfamoyl]propanethioamide

2-[(4-bromo-2,5-difluorophenyl)sulfamoyl]propanethioamide (PubChem CID 107612208) has the molecular formula C9H9BrF2N2O2S2 and a molecular weight of 359.22 g/mol. Its IUPAC name is 2-[(4-bromo-2,5-difluorophenyl)sulfamoyl]propanethioamide.

Molecular Properties

Compound Name2-[(4-bromo-2,5-difluorophenyl)sulfamoyl]propanethioamide
PubChem CID107612208
Molecular FormulaC9H9BrF2N2O2S2
Molecular Weight359.22 g/mol
Exact Mass357.93
IUPAC Name2-[(4-bromo-2,5-difluorophenyl)sulfamoyl]propanethioamide
SMILESCC(C(N)=S)S(=O)(=O)Nc1cc(F)c(Br)cc1F
InChIInChI=1S/C9H9BrF2N2O2S2/c1-4(9(13)17)18(15,16)14-8-3-6(11)5(10)2-7(8)12/h2-4,14H,1H3,(H2,13,17)
InChIKeyVRBUVPNBGCRTCB-UHFFFAOYSA-N
XLogP2.14
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromo-2,3-dichlorophenyl)sulfamoyl]propanethioamide
CID 114001919
N-(4-bromo-2,5-difluorophenyl)-3-methylbutane-1-sulfonamide
CID 103844052
(2S)-2-amino-N-(4-bromo-2,5-difluorophenyl)propanamide
CID 107611709
2-[(2-methyl-3-pyridinyl)sulfamoyl]propanethioamide
CID 79043469
1-bromo-2,4-difluoro-5-(sulfamoylamino)benzene
CID 102855195
1-amino-N-(5-bromo-4-fluoro-2-methylphenyl)propane-2-sulfonamide
CID 106087794
2-(4-bromo-2,5-difluoroanilino)butanamide
CID 107611163
N-(4-bromo-2,5-difluorophenyl)-4-hydroxybutane-1-sulfonamide
CID 114135993
4-(4-bromo-2,5-difluoroanilino)-3,5-difluorobenzenecarbothioamide
CID 107612233
N-(4-bromo-2,5-difluorophenyl)-5-methylthiophene-2-sulfonamide
CID 103844041
2-amino-N-(4-bromo-2,5-difluorophenyl)-4-methyl-1,3-thiazole-5-sulfonamide
CID 107613618
2-(4-bromo-2,5-difluoroanilino)-5-methylbenzenecarbothioamide
CID 107929400

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,5-difluorophenyl)sulfamoyl]propanethioamide?
The IUPAC name of 2-[(4-bromo-2,5-difluorophenyl)sulfamoyl]propanethioamide (CID 107612208) is 2-[(4-bromo-2,5-difluorophenyl)sulfamoyl]propanethioamide.
What is the SMILES notation for 2-[(4-bromo-2,5-difluorophenyl)sulfamoyl]propanethioamide?
The canonical SMILES for 2-[(4-bromo-2,5-difluorophenyl)sulfamoyl]propanethioamide is CC(C(N)=S)S(=O)(=O)Nc1cc(F)c(Br)cc1F.
What is the InChIKey of 2-[(4-bromo-2,5-difluorophenyl)sulfamoyl]propanethioamide?
The InChIKey is VRBUVPNBGCRTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF2N2O2S2/c1-4(9(13)17)18(15,16)14-8-3-6(11)5(10)2-7(8)12/h2-4,14H,1H3,(H2,13,17).
What are the key properties of 2-[(4-bromo-2,5-difluorophenyl)sulfamoyl]propanethioamide?
2-[(4-bromo-2,5-difluorophenyl)sulfamoyl]propanethioamide has a molecular weight of 359.22 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,5-difluorophenyl)sulfamoyl]propanethioamide is sourced from PubChem (CID 107612208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).