2-[(2,2-diethyloxan-4-yl)amino]-6-fluorobenzenecarbothioamide

C16H23FN2OS — CID 83036685

IUPAC2-[(2,2-diethyloxan-4-yl)amino]-6-fluorobenzenecarbothioamide
SMILESCCC1(CC)CC(Nc2cccc(F)c2C(N)=S)CCO1
InChIInChI=1S/C16H23FN2OS/c1-3-16(4-2)10-11(8-9-20-16)19-13-7-5-6-12(17)14(13)15(18)21/h5-7,11,19H,3-4,8-10H2,1-2H3,(H2,18,21)
InChIKeyYOSGDXVKKRWXRK-UHFFFAOYSA-N
MW310.44 g/mol
LogP3.61
Rot. Bonds5

About 2-[(2,2-diethyloxan-4-yl)amino]-6-fluorobenzenecarbothioamide

2-[(2,2-diethyloxan-4-yl)amino]-6-fluorobenzenecarbothioamide (PubChem CID 83036685) has the molecular formula C16H23FN2OS and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-[(2,2-diethyloxan-4-yl)amino]-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(2,2-diethyloxan-4-yl)amino]-6-fluorobenzenecarbothioamide
PubChem CID83036685
Molecular FormulaC16H23FN2OS
Molecular Weight310.44 g/mol
Exact Mass310.15
IUPAC Name2-[(2,2-diethyloxan-4-yl)amino]-6-fluorobenzenecarbothioamide
SMILESCCC1(CC)CC(Nc2cccc(F)c2C(N)=S)CCO1
InChIInChI=1S/C16H23FN2OS/c1-3-16(4-2)10-11(8-9-20-16)19-13-7-5-6-12(17)14(13)15(18)21/h5-7,11,19H,3-4,8-10H2,1-2H3,(H2,18,21)
InChIKeyYOSGDXVKKRWXRK-UHFFFAOYSA-N
XLogP3.61
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[(2,2-diethyloxan-4-yl)amino]benzenecarbothioamide
CID 83036686
2-fluoro-6-[(4-propylcyclohexyl)amino]benzenecarbothioamide
CID 79513531
1-N-(2,2-diethyloxan-4-yl)-3,5-difluorobenzene-1,2-diamine
CID 83027186
2-fluoro-6-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide
CID 79513789
2-[(2,2-diethyloxan-4-yl)amino]-6-methylpyridine-3-carbothioamide
CID 83036856
2-[(2,2-diethyloxan-4-yl)amino]benzenesulfonamide
CID 83037092
N-(2,2-diethyloxan-4-yl)-6-fluoropyridin-2-amine
CID 82759898
3,6-dichloro-N-(2,2-diethyloxan-4-yl)pyridazin-4-amine
CID 83028580
N-(3-chloro-2-nitrophenyl)-2,2-diethyloxan-4-amine
CID 104836068
4-bromo-2-N-(2,2-diethyloxan-4-yl)benzene-1,2-diamine
CID 83027025
1-N-(2,2-diethyloxan-4-yl)-4-iodobenzene-1,2-diamine
CID 83027430
2-[(2,2-diethyloxan-4-yl)amino]-1-(2-fluorophenyl)ethanol
CID 83036436

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-diethyloxan-4-yl)amino]-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-[(2,2-diethyloxan-4-yl)amino]-6-fluorobenzenecarbothioamide (CID 83036685) is 2-[(2,2-diethyloxan-4-yl)amino]-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[(2,2-diethyloxan-4-yl)amino]-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[(2,2-diethyloxan-4-yl)amino]-6-fluorobenzenecarbothioamide is CCC1(CC)CC(Nc2cccc(F)c2C(N)=S)CCO1.
What is the InChIKey of 2-[(2,2-diethyloxan-4-yl)amino]-6-fluorobenzenecarbothioamide?
The InChIKey is YOSGDXVKKRWXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2OS/c1-3-16(4-2)10-11(8-9-20-16)19-13-7-5-6-12(17)14(13)15(18)21/h5-7,11,19H,3-4,8-10H2,1-2H3,(H2,18,21).
What are the key properties of 2-[(2,2-diethyloxan-4-yl)amino]-6-fluorobenzenecarbothioamide?
2-[(2,2-diethyloxan-4-yl)amino]-6-fluorobenzenecarbothioamide has a molecular weight of 310.44 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-diethyloxan-4-yl)amino]-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 83036685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).