2,3-difluoro-4-[2-(methanesulfonamido)ethylamino]benzenecarbothioamide

C10H13F2N3O2S2 — CID 107934552

IUPAC2,3-difluoro-4-[2-(methanesulfonamido)ethylamino]benzenecarbothioamide
SMILESCS(=O)(=O)NCCNc1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C10H13F2N3O2S2/c1-19(16,17)15-5-4-14-7-3-2-6(10(13)18)8(11)9(7)12/h2-3,14-15H,4-5H2,1H3,(H2,13,18)
InChIKeyOKNZYHUHXXBVQE-UHFFFAOYSA-N
MW309.36 g/mol
LogP0.56
Rot. Bonds6

About 2,3-difluoro-4-[2-(methanesulfonamido)ethylamino]benzenecarbothioamide

2,3-difluoro-4-[2-(methanesulfonamido)ethylamino]benzenecarbothioamide (PubChem CID 107934552) has the molecular formula C10H13F2N3O2S2 and a molecular weight of 309.36 g/mol. Its IUPAC name is 2,3-difluoro-4-[2-(methanesulfonamido)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-[2-(methanesulfonamido)ethylamino]benzenecarbothioamide
PubChem CID107934552
Molecular FormulaC10H13F2N3O2S2
Molecular Weight309.36 g/mol
Exact Mass309.04
IUPAC Name2,3-difluoro-4-[2-(methanesulfonamido)ethylamino]benzenecarbothioamide
SMILESCS(=O)(=O)NCCNc1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C10H13F2N3O2S2/c1-19(16,17)15-5-4-14-7-3-2-6(10(13)18)8(11)9(7)12/h2-3,14-15H,4-5H2,1H3,(H2,13,18)
InChIKeyOKNZYHUHXXBVQE-UHFFFAOYSA-N
XLogP0.56
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 50.56
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-bromo-3-fluoro-4-[3-(methanesulfonamido)propylamino]benzenecarbothioamide
CID 106339106
2-[2-(methanesulfonamido)ethylamino]-5-(trifluoromethyl)benzenecarbothioamide
CID 43546238
3-[2-(methanesulfonamido)ethylamino]pyridine-4-carbothioamide
CID 114288202
methyl 3-(4-carbamothioyl-2,3-difluoroanilino)propanoate
CID 114017826
5-(4-carbamothioyl-2,3-difluoroanilino)pentanamide
CID 106237310
2,3-difluoro-4-(hexylamino)benzenecarbothioamide
CID 114017841
2-(4-carbamothioyl-2,3-difluoroanilino)acetamide
CID 107934350
N-tert-butyl-2-(4-carbamothioyl-2,3-difluoroanilino)acetamide
CID 107935158
2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzenecarbothioamide
CID 107935040
3-(4-carbamothioyl-2,3-difluoroanilino)-N-propylpropanamide
CID 107934848
2-[3-(methanesulfonamido)propylamino]-4-methoxybenzenecarbothioamide
CID 106339030
2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide
CID 107534476

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[2-(methanesulfonamido)ethylamino]benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-[2-(methanesulfonamido)ethylamino]benzenecarbothioamide (CID 107934552) is 2,3-difluoro-4-[2-(methanesulfonamido)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-[2-(methanesulfonamido)ethylamino]benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-[2-(methanesulfonamido)ethylamino]benzenecarbothioamide is CS(=O)(=O)NCCNc1ccc(C(N)=S)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-[2-(methanesulfonamido)ethylamino]benzenecarbothioamide?
The InChIKey is OKNZYHUHXXBVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O2S2/c1-19(16,17)15-5-4-14-7-3-2-6(10(13)18)8(11)9(7)12/h2-3,14-15H,4-5H2,1H3,(H2,13,18).
What are the key properties of 2,3-difluoro-4-[2-(methanesulfonamido)ethylamino]benzenecarbothioamide?
2,3-difluoro-4-[2-(methanesulfonamido)ethylamino]benzenecarbothioamide has a molecular weight of 309.36 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[2-(methanesulfonamido)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 107934552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).