2,3-difluoro-4-(2-methylsulfinylpropylamino)benzenecarbothioamide

C11H14F2N2OS2 — CID 114017862

IUPAC2,3-difluoro-4-(2-methylsulfinylpropylamino)benzenecarbothioamide
SMILESCC(CNc1ccc(C(N)=S)c(F)c1F)S(C)=O
InChIInChI=1S/C11H14F2N2OS2/c1-6(18(2)16)5-15-8-4-3-7(11(14)17)9(12)10(8)13/h3-4,6,15H,5H2,1-2H3,(H2,14,17)
InChIKeyZJVQAEUKYUCKNR-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.78
Rot. Bonds5

About 2,3-difluoro-4-(2-methylsulfinylpropylamino)benzenecarbothioamide

2,3-difluoro-4-(2-methylsulfinylpropylamino)benzenecarbothioamide (PubChem CID 114017862) has the molecular formula C11H14F2N2OS2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2,3-difluoro-4-(2-methylsulfinylpropylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-(2-methylsulfinylpropylamino)benzenecarbothioamide
PubChem CID114017862
Molecular FormulaC11H14F2N2OS2
Molecular Weight292.38 g/mol
Exact Mass292.05
IUPAC Name2,3-difluoro-4-(2-methylsulfinylpropylamino)benzenecarbothioamide
SMILESCC(CNc1ccc(C(N)=S)c(F)c1F)S(C)=O
InChIInChI=1S/C11H14F2N2OS2/c1-6(18(2)16)5-15-8-4-3-7(11(14)17)9(12)10(8)13/h3-4,6,15H,5H2,1-2H3,(H2,14,17)
InChIKeyZJVQAEUKYUCKNR-UHFFFAOYSA-N
XLogP1.78
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-4-(2-pyrrolidin-1-ylpropylamino)benzenecarbothioamide
CID 107935151
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
2,3-difluoro-4-[2-(methanesulfonamido)ethylamino]benzenecarbothioamide
CID 107934552
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
ethyl 2-(4-carbamothioyl-2,3-difluoroanilino)propanoate
CID 107934699
2-(4-carbamothioyl-2,3-difluoroanilino)-2-methylpropanamide
CID 107934852
2,3-difluoro-4-[[2-methyl-3-(methylamino)propyl]amino]benzoic acid
CID 113282671
3-(4-carbamothioyl-2,3-difluoroanilino)-N-propylpropanamide
CID 107934848

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(2-methylsulfinylpropylamino)benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-(2-methylsulfinylpropylamino)benzenecarbothioamide (CID 114017862) is 2,3-difluoro-4-(2-methylsulfinylpropylamino)benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-(2-methylsulfinylpropylamino)benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-(2-methylsulfinylpropylamino)benzenecarbothioamide is CC(CNc1ccc(C(N)=S)c(F)c1F)S(C)=O.
What is the InChIKey of 2,3-difluoro-4-(2-methylsulfinylpropylamino)benzenecarbothioamide?
The InChIKey is ZJVQAEUKYUCKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2OS2/c1-6(18(2)16)5-15-8-4-3-7(11(14)17)9(12)10(8)13/h3-4,6,15H,5H2,1-2H3,(H2,14,17).
What are the key properties of 2,3-difluoro-4-(2-methylsulfinylpropylamino)benzenecarbothioamide?
2,3-difluoro-4-(2-methylsulfinylpropylamino)benzenecarbothioamide has a molecular weight of 292.38 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(2-methylsulfinylpropylamino)benzenecarbothioamide is sourced from PubChem (CID 114017862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).