4-(3-ethylpentan-3-ylamino)-3,5-difluorobenzenecarbothioamide

C14H20F2N2S — CID 81286665

IUPAC4-(3-ethylpentan-3-ylamino)-3,5-difluorobenzenecarbothioamide
SMILESCCC(CC)(CC)Nc1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C14H20F2N2S/c1-4-14(5-2,6-3)18-12-10(15)7-9(13(17)19)8-11(12)16/h7-8,18H,4-6H2,1-3H3,(H2,17,19)
InChIKeyLSXBHSOPCKYRDY-UHFFFAOYSA-N
MW286.39 g/mol
LogP3.98
Rot. Bonds6

About 4-(3-ethylpentan-3-ylamino)-3,5-difluorobenzenecarbothioamide

4-(3-ethylpentan-3-ylamino)-3,5-difluorobenzenecarbothioamide (PubChem CID 81286665) has the molecular formula C14H20F2N2S and a molecular weight of 286.39 g/mol. Its IUPAC name is 4-(3-ethylpentan-3-ylamino)-3,5-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(3-ethylpentan-3-ylamino)-3,5-difluorobenzenecarbothioamide
PubChem CID81286665
Molecular FormulaC14H20F2N2S
Molecular Weight286.39 g/mol
Exact Mass286.13
IUPAC Name4-(3-ethylpentan-3-ylamino)-3,5-difluorobenzenecarbothioamide
SMILESCCC(CC)(CC)Nc1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C14H20F2N2S/c1-4-14(5-2,6-3)18-12-10(15)7-9(13(17)19)8-11(12)16/h7-8,18H,4-6H2,1-3H3,(H2,17,19)
InChIKeyLSXBHSOPCKYRDY-UHFFFAOYSA-N
XLogP3.98
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-4-(pentan-3-ylamino)benzenecarbothioamide
CID 81285853
2-(4-carbamothioyl-2,6-difluoroanilino)-N-propan-2-ylacetamide
CID 81286543
2-(4-carbamothioyl-2,6-difluoroanilino)-N-ethylacetamide
CID 81286351
4-[(2-ethylphenyl)methylamino]-3,5-difluorobenzenecarbothioamide
CID 81286027
4-[ethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286537
4-(3-cyclopentylpropylamino)-3,5-difluorobenzenecarbothioamide
CID 106010280
3,5-difluoro-4-(octan-2-ylamino)benzenecarbothioamide
CID 81285443
4-[[1-(dimethylamino)cyclobutyl]methylamino]-3,5-difluorobenzenecarbothioamide
CID 105418069
3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide
CID 106428952
4-(2,5-dimethylanilino)-3,5-difluorobenzenecarbothioamide
CID 81286810
4-(3-ethylpentan-3-ylamino)-2,3-difluorobenzenecarbothioamide
CID 107935049
4-[2-(ethylsulfamoyl)ethylamino]-3,5-difluorobenzenecarbothioamide
CID 106339319

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylpentan-3-ylamino)-3,5-difluorobenzenecarbothioamide?
The IUPAC name of 4-(3-ethylpentan-3-ylamino)-3,5-difluorobenzenecarbothioamide (CID 81286665) is 4-(3-ethylpentan-3-ylamino)-3,5-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-(3-ethylpentan-3-ylamino)-3,5-difluorobenzenecarbothioamide?
The canonical SMILES for 4-(3-ethylpentan-3-ylamino)-3,5-difluorobenzenecarbothioamide is CCC(CC)(CC)Nc1c(F)cc(C(N)=S)cc1F.
What is the InChIKey of 4-(3-ethylpentan-3-ylamino)-3,5-difluorobenzenecarbothioamide?
The InChIKey is LSXBHSOPCKYRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2S/c1-4-14(5-2,6-3)18-12-10(15)7-9(13(17)19)8-11(12)16/h7-8,18H,4-6H2,1-3H3,(H2,17,19).
What are the key properties of 4-(3-ethylpentan-3-ylamino)-3,5-difluorobenzenecarbothioamide?
4-(3-ethylpentan-3-ylamino)-3,5-difluorobenzenecarbothioamide has a molecular weight of 286.39 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylpentan-3-ylamino)-3,5-difluorobenzenecarbothioamide is sourced from PubChem (CID 81286665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).