4-[cyclobutyl(methyl)amino]-2,3-difluorobenzenecarbothioamide

C12H14F2N2S — CID 107935277

IUPAC4-[cyclobutyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
SMILESCN(c1ccc(C(N)=S)c(F)c1F)C1CCC1
InChIInChI=1S/C12H14F2N2S/c1-16(7-3-2-4-7)9-6-5-8(12(15)17)10(13)11(9)14/h5-7H,2-4H2,1H3,(H2,15,17)
InChIKeyHIIRYQZGMXVDGE-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.59
Rot. Bonds3

About 4-[cyclobutyl(methyl)amino]-2,3-difluorobenzenecarbothioamide

4-[cyclobutyl(methyl)amino]-2,3-difluorobenzenecarbothioamide (PubChem CID 107935277) has the molecular formula C12H14F2N2S and a molecular weight of 256.32 g/mol. Its IUPAC name is 4-[cyclobutyl(methyl)amino]-2,3-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[cyclobutyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
PubChem CID107935277
Molecular FormulaC12H14F2N2S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name4-[cyclobutyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
SMILESCN(c1ccc(C(N)=S)c(F)c1F)C1CCC1
InChIInChI=1S/C12H14F2N2S/c1-16(7-3-2-4-7)9-6-5-8(12(15)17)10(13)11(9)14/h5-7H,2-4H2,1H3,(H2,15,17)
InChIKeyHIIRYQZGMXVDGE-UHFFFAOYSA-N
XLogP2.59
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[cyclohexyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107934411
2-(4-carbamothioyl-N-cyclopentyl-2,3-difluoroanilino)acetamide
CID 107934762
4-[ethyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107934512
4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107935357
4-[cyclopropyl(propyl)amino]-2,3-difluorobenzenecarbothioamide
CID 114017810
N-cyclohexyl-2,3,4-trifluoro-N-methylaniline
CID 110454518
2,3-difluoro-4-[methyl-(3-methylcyclohexyl)amino]benzoic acid
CID 107935646
2-[cyclobutyl(methyl)amino]-3-methylbenzenecarbothioamide
CID 107108606
2,3-difluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide
CID 107934870
2-[(4-ethylcyclohexyl)-methylamino]-5-fluorobenzenecarbothioamide
CID 63673867
4-[cycloheptyl(methyl)amino]-2-methylbenzenecarbothioamide
CID 81277092
2-[cyclopentyl(methyl)amino]-3-methylbenzenecarbothioamide
CID 107107840

Frequently Asked Questions

What is the IUPAC name of 4-[cyclobutyl(methyl)amino]-2,3-difluorobenzenecarbothioamide?
The IUPAC name of 4-[cyclobutyl(methyl)amino]-2,3-difluorobenzenecarbothioamide (CID 107935277) is 4-[cyclobutyl(methyl)amino]-2,3-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-[cyclobutyl(methyl)amino]-2,3-difluorobenzenecarbothioamide?
The canonical SMILES for 4-[cyclobutyl(methyl)amino]-2,3-difluorobenzenecarbothioamide is CN(c1ccc(C(N)=S)c(F)c1F)C1CCC1.
What is the InChIKey of 4-[cyclobutyl(methyl)amino]-2,3-difluorobenzenecarbothioamide?
The InChIKey is HIIRYQZGMXVDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2S/c1-16(7-3-2-4-7)9-6-5-8(12(15)17)10(13)11(9)14/h5-7H,2-4H2,1H3,(H2,15,17).
What are the key properties of 4-[cyclobutyl(methyl)amino]-2,3-difluorobenzenecarbothioamide?
4-[cyclobutyl(methyl)amino]-2,3-difluorobenzenecarbothioamide has a molecular weight of 256.32 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclobutyl(methyl)amino]-2,3-difluorobenzenecarbothioamide is sourced from PubChem (CID 107935277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).