2,3-difluoro-N-(thian-4-yl)benzamide

C12H13F2NOS — CID 115605205

IUPAC2,3-difluoro-N-(thian-4-yl)benzamide
SMILESO=C(NC1CCSCC1)c1cccc(F)c1F
InChIInChI=1S/C12H13F2NOS/c13-10-3-1-2-9(11(10)14)12(16)15-8-4-6-17-7-5-8/h1-3,8H,4-7H2,(H,15,16)
InChIKeyCQIVYCXVAURZBF-UHFFFAOYSA-N
MW257.30 g/mol
LogP2.59
Rot. Bonds2

About 2,3-difluoro-N-(thian-4-yl)benzamide

2,3-difluoro-N-(thian-4-yl)benzamide (PubChem CID 115605205) has the molecular formula C12H13F2NOS and a molecular weight of 257.30 g/mol. Its IUPAC name is 2,3-difluoro-N-(thian-4-yl)benzamide.

Molecular Properties

Compound Name2,3-difluoro-N-(thian-4-yl)benzamide
PubChem CID115605205
Molecular FormulaC12H13F2NOS
Molecular Weight257.30 g/mol
Exact Mass257.07
IUPAC Name2,3-difluoro-N-(thian-4-yl)benzamide
SMILESO=C(NC1CCSCC1)c1cccc(F)c1F
InChIInChI=1S/C12H13F2NOS/c13-10-3-1-2-9(11(10)14)12(16)15-8-4-6-17-7-5-8/h1-3,8H,4-7H2,(H,15,16)
InChIKeyCQIVYCXVAURZBF-UHFFFAOYSA-N
XLogP2.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-cyclopropyl-2,3-difluorobenzamide
CID 62648987
2,3-difluoro-N-(4-methylcycloheptyl)benzamide
CID 102795195
N-(1-tert-butylpiperidin-4-yl)-2,3-difluorobenzamide
CID 62649219
2-fluoro-5-sulfanyl-N-(thian-4-yl)benzamide
CID 107035785
2,3-difluoro-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 62660672
N-cyclobutyl-2-fluoro-3-methylbenzamide
CID 80712137
2,3-difluoro-N-piperidin-3-ylbenzamide;hydrochloride
CID 119428838
N-(1-cyclopropylpyrrolidin-3-yl)-2,3-difluorobenzamide
CID 62661461
N-[1-(cyanomethyl)piperidin-4-yl]-2,3-difluorobenzamide
CID 63625025
N-cycloheptyl-2-fluoro-3-methylbenzamide
CID 80719060
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,3-difluorobenzamide
CID 63627169
2,3-difluoro-N-(2-methylcyclopropyl)benzamide
CID 62661294

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-N-(thian-4-yl)benzamide?
The IUPAC name of 2,3-difluoro-N-(thian-4-yl)benzamide (CID 115605205) is 2,3-difluoro-N-(thian-4-yl)benzamide.
What is the SMILES notation for 2,3-difluoro-N-(thian-4-yl)benzamide?
The canonical SMILES for 2,3-difluoro-N-(thian-4-yl)benzamide is O=C(NC1CCSCC1)c1cccc(F)c1F.
What is the InChIKey of 2,3-difluoro-N-(thian-4-yl)benzamide?
The InChIKey is CQIVYCXVAURZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NOS/c13-10-3-1-2-9(11(10)14)12(16)15-8-4-6-17-7-5-8/h1-3,8H,4-7H2,(H,15,16).
What are the key properties of 2,3-difluoro-N-(thian-4-yl)benzamide?
2,3-difluoro-N-(thian-4-yl)benzamide has a molecular weight of 257.30 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-N-(thian-4-yl)benzamide is sourced from PubChem (CID 115605205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).