4-(3-ethylpentan-3-ylamino)-2,3-difluorobenzenecarbothioamide

C14H20F2N2S — CID 107935049

IUPAC4-(3-ethylpentan-3-ylamino)-2,3-difluorobenzenecarbothioamide
SMILESCCC(CC)(CC)Nc1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C14H20F2N2S/c1-4-14(5-2,6-3)18-10-8-7-9(13(17)19)11(15)12(10)16/h7-8,18H,4-6H2,1-3H3,(H2,17,19)
InChIKeySRZBXWPRORFFEJ-UHFFFAOYSA-N
MW286.39 g/mol
LogP3.98
Rot. Bonds6

About 4-(3-ethylpentan-3-ylamino)-2,3-difluorobenzenecarbothioamide

4-(3-ethylpentan-3-ylamino)-2,3-difluorobenzenecarbothioamide (PubChem CID 107935049) has the molecular formula C14H20F2N2S and a molecular weight of 286.39 g/mol. Its IUPAC name is 4-(3-ethylpentan-3-ylamino)-2,3-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(3-ethylpentan-3-ylamino)-2,3-difluorobenzenecarbothioamide
PubChem CID107935049
Molecular FormulaC14H20F2N2S
Molecular Weight286.39 g/mol
Exact Mass286.13
IUPAC Name4-(3-ethylpentan-3-ylamino)-2,3-difluorobenzenecarbothioamide
SMILESCCC(CC)(CC)Nc1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C14H20F2N2S/c1-4-14(5-2,6-3)18-10-8-7-9(13(17)19)11(15)12(10)16/h7-8,18H,4-6H2,1-3H3,(H2,17,19)
InChIKeySRZBXWPRORFFEJ-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

2-(3-ethylpentan-3-ylamino)benzenecarbothioamide
CID 65043708
2-(4-carbamothioyl-2,3-difluoroanilino)-2-methylpropanamide
CID 107934852
2,3-difluoro-4-(hexylamino)benzenecarbothioamide
CID 114017841
4-(2-ethyl-6-methylanilino)-2,3-difluorobenzenecarbothioamide
CID 107934360
2-(4-carbamothioyl-2,3-difluoroanilino)acetamide
CID 107934350
N-tert-butyl-2-(4-carbamothioyl-2,3-difluoroanilino)acetamide
CID 107935158
ethyl 2-(4-carbamothioyl-2,3-difluoroanilino)propanoate
CID 107934699
4-(3,5-dimethylanilino)-2,3-difluorobenzenecarbothioamide
CID 107934438
2,3-difluoro-4-(2-pyrrolidin-1-ylpropylamino)benzenecarbothioamide
CID 107935151
3-(3-bromo-4-carbamothioyl-2-fluoroanilino)-3-methylbutanamide
CID 106096810
3-(4-carbamothioyl-2,3-difluoroanilino)-N-propylpropanamide
CID 107934848
2,3-difluoro-4-[2-(methanesulfonamido)ethylamino]benzenecarbothioamide
CID 107934552

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylpentan-3-ylamino)-2,3-difluorobenzenecarbothioamide?
The IUPAC name of 4-(3-ethylpentan-3-ylamino)-2,3-difluorobenzenecarbothioamide (CID 107935049) is 4-(3-ethylpentan-3-ylamino)-2,3-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-(3-ethylpentan-3-ylamino)-2,3-difluorobenzenecarbothioamide?
The canonical SMILES for 4-(3-ethylpentan-3-ylamino)-2,3-difluorobenzenecarbothioamide is CCC(CC)(CC)Nc1ccc(C(N)=S)c(F)c1F.
What is the InChIKey of 4-(3-ethylpentan-3-ylamino)-2,3-difluorobenzenecarbothioamide?
The InChIKey is SRZBXWPRORFFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2S/c1-4-14(5-2,6-3)18-10-8-7-9(13(17)19)11(15)12(10)16/h7-8,18H,4-6H2,1-3H3,(H2,17,19).
What are the key properties of 4-(3-ethylpentan-3-ylamino)-2,3-difluorobenzenecarbothioamide?
4-(3-ethylpentan-3-ylamino)-2,3-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)-2,3-difluorobenzenecarbothioamide is sourced from PubChem (CID 107935049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).