4-[2-[di(propan-2-yl)amino]ethoxy]-3-fluorobenzenecarbothioamide

C15H23FN2OS — CID 115505528

IUPAC4-[2-[di(propan-2-yl)amino]ethoxy]-3-fluorobenzenecarbothioamide
SMILESCC(C)N(CCOc1ccc(C(N)=S)cc1F)C(C)C
InChIInChI=1S/C15H23FN2OS/c1-10(2)18(11(3)4)7-8-19-14-6-5-12(15(17)20)9-13(14)16/h5-6,9-11H,7-8H2,1-4H3,(H2,17,20)
InChIKeyIXSIGMXRLRPXLP-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.96
Rot. Bonds7

About 4-[2-[di(propan-2-yl)amino]ethoxy]-3-fluorobenzenecarbothioamide

4-[2-[di(propan-2-yl)amino]ethoxy]-3-fluorobenzenecarbothioamide (PubChem CID 115505528) has the molecular formula C15H23FN2OS and a molecular weight of 298.43 g/mol. Its IUPAC name is 4-[2-[di(propan-2-yl)amino]ethoxy]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[2-[di(propan-2-yl)amino]ethoxy]-3-fluorobenzenecarbothioamide
PubChem CID115505528
Molecular FormulaC15H23FN2OS
Molecular Weight298.43 g/mol
Exact Mass298.15
IUPAC Name4-[2-[di(propan-2-yl)amino]ethoxy]-3-fluorobenzenecarbothioamide
SMILESCC(C)N(CCOc1ccc(C(N)=S)cc1F)C(C)C
InChIInChI=1S/C15H23FN2OS/c1-10(2)18(11(3)4)7-8-19-14-6-5-12(15(17)20)9-13(14)16/h5-6,9-11H,7-8H2,1-4H3,(H2,17,20)
InChIKeyIXSIGMXRLRPXLP-UHFFFAOYSA-N
XLogP2.96
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(dimethylamino)ethoxy]-3-fluorobenzenecarbothioamide
CID 61102663
3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 104561789
3-fluoro-4-[(2,4,6-trimethylphenyl)methoxy]benzenecarbothioamide
CID 107665785
methyl 2-(4-carbamothioyl-2-fluorophenoxy)acetate
CID 107665927
3-fluoro-4-(2-pyridin-4-ylethoxy)benzenecarbothioamide
CID 107665812
3-fluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenecarbothioamide
CID 107665921
3-[2-(dimethylamino)ethoxy]-4-methoxybenzenecarbothioamide
CID 22685297
3-fluoro-4-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide
CID 43658096
2-(4-carbamothioyl-2-fluorophenoxy)-N,N-diethylacetamide
CID 107665931
4-(cyclopropylmethoxy)-3-fluorobenzenecarbothioamide
CID 43658073
3-fluoro-4-(1,1,1-trifluoropropan-2-yloxy)benzenecarbothioamide
CID 66277832
4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzenecarbothioamide
CID 81286900

Frequently Asked Questions

What is the IUPAC name of 4-[2-[di(propan-2-yl)amino]ethoxy]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[2-[di(propan-2-yl)amino]ethoxy]-3-fluorobenzenecarbothioamide (CID 115505528) is 4-[2-[di(propan-2-yl)amino]ethoxy]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[2-[di(propan-2-yl)amino]ethoxy]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[2-[di(propan-2-yl)amino]ethoxy]-3-fluorobenzenecarbothioamide is CC(C)N(CCOc1ccc(C(N)=S)cc1F)C(C)C.
What is the InChIKey of 4-[2-[di(propan-2-yl)amino]ethoxy]-3-fluorobenzenecarbothioamide?
The InChIKey is IXSIGMXRLRPXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2OS/c1-10(2)18(11(3)4)7-8-19-14-6-5-12(15(17)20)9-13(14)16/h5-6,9-11H,7-8H2,1-4H3,(H2,17,20).
What are the key properties of 4-[2-[di(propan-2-yl)amino]ethoxy]-3-fluorobenzenecarbothioamide?
4-[2-[di(propan-2-yl)amino]ethoxy]-3-fluorobenzenecarbothioamide has a molecular weight of 298.43 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[di(propan-2-yl)amino]ethoxy]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 115505528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).