N-butan-2-yl-2,5-difluorobenzenecarbothioamide

C11H13F2NS — CID 143795186

IUPACN-butan-2-yl-2,5-difluorobenzenecarbothioamide
SMILESCCC(C)NC(=S)c1cc(F)ccc1F
InChIInChI=1S/C11H13F2NS/c1-3-7(2)14-11(15)9-6-8(12)4-5-10(9)13/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyITSTUURFBXBHMJ-UHFFFAOYSA-N
MW229.29 g/mol
LogP3.03
Rot. Bonds3

About N-butan-2-yl-2,5-difluorobenzenecarbothioamide

N-butan-2-yl-2,5-difluorobenzenecarbothioamide (PubChem CID 143795186) has the molecular formula C11H13F2NS and a molecular weight of 229.29 g/mol. Its IUPAC name is N-butan-2-yl-2,5-difluorobenzenecarbothioamide.

Molecular Properties

Compound NameN-butan-2-yl-2,5-difluorobenzenecarbothioamide
PubChem CID143795186
Molecular FormulaC11H13F2NS
Molecular Weight229.29 g/mol
Exact Mass229.07
IUPAC NameN-butan-2-yl-2,5-difluorobenzenecarbothioamide
SMILESCCC(C)NC(=S)c1cc(F)ccc1F
InChIInChI=1S/C11H13F2NS/c1-3-7(2)14-11(15)9-6-8(12)4-5-10(9)13/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyITSTUURFBXBHMJ-UHFFFAOYSA-N
XLogP3.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-2-chloro-5-fluorobenzamide
CID 129166839
1-(2,5-difluorophenyl)ethanethione
CID 143795171
N-(4-bromobutan-2-yl)-2,5-difluorobenzamide
CID 83180348
N-(4-chlorobutan-2-yl)-2,5-difluorobenzamide
CID 83188294
(2R)-N-[(2,5-difluorophenyl)methyl]butan-2-amine
CID 93284909
2-(N-acetyl-2,4-difluoroanilino)-N-butan-2-ylacetamide
CID 113178927
N-[(2R)-2-(ethylamino)propyl]-2,5-difluorobenzamide
CID 120651737
N-(5-bromopentan-2-yl)-2,5-difluorobenzamide
CID 114316646
5-[[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-2-fluorobenzamide
CID 94959792
1-(2,5-difluorophenyl)-3-ethyl-2-hydroxypentan-1-one
CID 103458391
N-butan-2-yl-2-diazenyl-5-fluorobenzamide
CID 121220031
2-butan-2-ylsulfanyl-1-(2,5-difluorophenyl)ethanone
CID 43412521

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2,5-difluorobenzenecarbothioamide?
The IUPAC name of N-butan-2-yl-2,5-difluorobenzenecarbothioamide (CID 143795186) is N-butan-2-yl-2,5-difluorobenzenecarbothioamide.
What is the SMILES notation for N-butan-2-yl-2,5-difluorobenzenecarbothioamide?
The canonical SMILES for N-butan-2-yl-2,5-difluorobenzenecarbothioamide is CCC(C)NC(=S)c1cc(F)ccc1F.
What is the InChIKey of N-butan-2-yl-2,5-difluorobenzenecarbothioamide?
The InChIKey is ITSTUURFBXBHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NS/c1-3-7(2)14-11(15)9-6-8(12)4-5-10(9)13/h4-7H,3H2,1-2H3,(H,14,15).
What are the key properties of N-butan-2-yl-2,5-difluorobenzenecarbothioamide?
N-butan-2-yl-2,5-difluorobenzenecarbothioamide has a molecular weight of 229.29 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2,5-difluorobenzenecarbothioamide is sourced from PubChem (CID 143795186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).