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

C14H18F2N2S — CID 107934411

IUPAC4-[cyclohexyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
SMILESCN(c1ccc(C(N)=S)c(F)c1F)C1CCCCC1
InChIInChI=1S/C14H18F2N2S/c1-18(9-5-3-2-4-6-9)11-8-7-10(14(17)19)12(15)13(11)16/h7-9H,2-6H2,1H3,(H2,17,19)
InChIKeyUZIXPSNALPFLRZ-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.37
Rot. Bonds3

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

4-[cyclohexyl(methyl)amino]-2,3-difluorobenzenecarbothioamide (PubChem CID 107934411) has the molecular formula C14H18F2N2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 4-[cyclohexyl(methyl)amino]-2,3-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[cyclohexyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
PubChem CID107934411
Molecular FormulaC14H18F2N2S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name4-[cyclohexyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
SMILESCN(c1ccc(C(N)=S)c(F)c1F)C1CCCCC1
InChIInChI=1S/C14H18F2N2S/c1-18(9-5-3-2-4-6-9)11-8-7-10(14(17)19)12(15)13(11)16/h7-9H,2-6H2,1H3,(H2,17,19)
InChIKeyUZIXPSNALPFLRZ-UHFFFAOYSA-N
XLogP3.37
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.37
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-[cyclobutyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107935277
N-cyclohexyl-2,3,4-trifluoro-N-methylaniline
CID 110454518
2-(4-carbamothioyl-N-cyclopentyl-2,3-difluoroanilino)acetamide
CID 107934762
4-[cycloheptyl(methyl)amino]-2-methylbenzenecarbothioamide
CID 81277092
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
2-[cyclopentyl(methyl)amino]-3-methylbenzenecarbothioamide
CID 107107840
3-chloro-4-[cyclopentyl(methyl)amino]benzenecarbothioamide
CID 63087274
1-[2-[cyclohexyl(methyl)amino]-5-fluorophenyl]ethanone
CID 43176961
2,3-difluoro-4-[methyl-(3-methylcyclohexyl)amino]benzoic acid
CID 107935646
2-[cycloheptyl(methyl)amino]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004469

Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexyl(methyl)amino]-2,3-difluorobenzenecarbothioamide?
The IUPAC name of 4-[cyclohexyl(methyl)amino]-2,3-difluorobenzenecarbothioamide (CID 107934411) is 4-[cyclohexyl(methyl)amino]-2,3-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-[cyclohexyl(methyl)amino]-2,3-difluorobenzenecarbothioamide?
The canonical SMILES for 4-[cyclohexyl(methyl)amino]-2,3-difluorobenzenecarbothioamide is CN(c1ccc(C(N)=S)c(F)c1F)C1CCCCC1.
What is the InChIKey of 4-[cyclohexyl(methyl)amino]-2,3-difluorobenzenecarbothioamide?
The InChIKey is UZIXPSNALPFLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2S/c1-18(9-5-3-2-4-6-9)11-8-7-10(14(17)19)12(15)13(11)16/h7-9H,2-6H2,1H3,(H2,17,19).
What are the key properties of 4-[cyclohexyl(methyl)amino]-2,3-difluorobenzenecarbothioamide?
4-[cyclohexyl(methyl)amino]-2,3-difluorobenzenecarbothioamide has a molecular weight of 284.38 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexyl(methyl)amino]-2,3-difluorobenzenecarbothioamide is sourced from PubChem (CID 107934411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).