2-bromo-3-fluoro-4-[3-(methanesulfonamido)propylamino]benzenecarbothioamide

C11H15BrFN3O2S2 — CID 106339106

IUPAC2-bromo-3-fluoro-4-[3-(methanesulfonamido)propylamino]benzenecarbothioamide
SMILESCS(=O)(=O)NCCCNc1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C11H15BrFN3O2S2/c1-20(17,18)16-6-2-5-15-8-4-3-7(11(14)19)9(12)10(8)13/h3-4,15-16H,2,5-6H2,1H3,(H2,14,19)
InChIKeyPNSSSMVITNYLBL-UHFFFAOYSA-N
MW384.30 g/mol
LogP1.57
Rot. Bonds7

About 2-bromo-3-fluoro-4-[3-(methanesulfonamido)propylamino]benzenecarbothioamide

2-bromo-3-fluoro-4-[3-(methanesulfonamido)propylamino]benzenecarbothioamide (PubChem CID 106339106) has the molecular formula C11H15BrFN3O2S2 and a molecular weight of 384.30 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[3-(methanesulfonamido)propylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[3-(methanesulfonamido)propylamino]benzenecarbothioamide
PubChem CID106339106
Molecular FormulaC11H15BrFN3O2S2
Molecular Weight384.30 g/mol
Exact Mass382.98
IUPAC Name2-bromo-3-fluoro-4-[3-(methanesulfonamido)propylamino]benzenecarbothioamide
SMILESCS(=O)(=O)NCCCNc1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C11H15BrFN3O2S2/c1-20(17,18)16-6-2-5-15-8-4-3-7(11(14)19)9(12)10(8)13/h3-4,15-16H,2,5-6H2,1H3,(H2,14,19)
InChIKeyPNSSSMVITNYLBL-UHFFFAOYSA-N
XLogP1.57
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.30
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2,3-difluoro-4-[2-(methanesulfonamido)ethylamino]benzenecarbothioamide
CID 107934552
2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide
CID 107534476
2-[3-(methanesulfonamido)propylamino]-4-methoxybenzenecarbothioamide
CID 106339030
2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107534736
2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-tert-butylacetamide
CID 107535302
2-bromo-3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide
CID 106418135
2-bromo-3-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide
CID 107535134
2-bromo-3-fluoro-4-(2-methylsulfonylethylamino)benzoic acid
CID 107539900
3-(3-bromo-4-carbamothioyl-2-fluoroanilino)-3-methylbutanamide
CID 106096810
2-bromo-3-fluoro-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzenecarbothioamide
CID 106105216
5-(4-carbamothioyl-2,3-difluoroanilino)pentanamide
CID 106237310
2,3-difluoro-4-(hexylamino)benzenecarbothioamide
CID 114017841

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[3-(methanesulfonamido)propylamino]benzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-[3-(methanesulfonamido)propylamino]benzenecarbothioamide (CID 106339106) is 2-bromo-3-fluoro-4-[3-(methanesulfonamido)propylamino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-[3-(methanesulfonamido)propylamino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-[3-(methanesulfonamido)propylamino]benzenecarbothioamide is CS(=O)(=O)NCCCNc1ccc(C(N)=S)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-[3-(methanesulfonamido)propylamino]benzenecarbothioamide?
The InChIKey is PNSSSMVITNYLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFN3O2S2/c1-20(17,18)16-6-2-5-15-8-4-3-7(11(14)19)9(12)10(8)13/h3-4,15-16H,2,5-6H2,1H3,(H2,14,19).
What are the key properties of 2-bromo-3-fluoro-4-[3-(methanesulfonamido)propylamino]benzenecarbothioamide?
2-bromo-3-fluoro-4-[3-(methanesulfonamido)propylamino]benzenecarbothioamide has a molecular weight of 384.30 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[3-(methanesulfonamido)propylamino]benzenecarbothioamide is sourced from PubChem (CID 106339106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).