4-[2-(dimethylamino)ethoxy]-3-fluorobenzenecarbothioamide

C11H15FN2OS — CID 61102663

IUPAC4-[2-(dimethylamino)ethoxy]-3-fluorobenzenecarbothioamide
SMILESCN(C)CCOc1ccc(C(N)=S)cc1F
InChIInChI=1S/C11H15FN2OS/c1-14(2)5-6-15-10-4-3-8(11(13)16)7-9(10)12/h3-4,7H,5-6H2,1-2H3,(H2,13,16)
InChIKeyCMYHUPPSIVZNFZ-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.40
Rot. Bonds5

About 4-[2-(dimethylamino)ethoxy]-3-fluorobenzenecarbothioamide

4-[2-(dimethylamino)ethoxy]-3-fluorobenzenecarbothioamide (PubChem CID 61102663) has the molecular formula C11H15FN2OS and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethoxy]-3-fluorobenzenecarbothioamide
PubChem CID61102663
Molecular FormulaC11H15FN2OS
Molecular Weight242.32 g/mol
Exact Mass242.09
IUPAC Name4-[2-(dimethylamino)ethoxy]-3-fluorobenzenecarbothioamide
SMILESCN(C)CCOc1ccc(C(N)=S)cc1F
InChIInChI=1S/C11H15FN2OS/c1-14(2)5-6-15-10-4-3-8(11(13)16)7-9(10)12/h3-4,7H,5-6H2,1-2H3,(H2,13,16)
InChIKeyCMYHUPPSIVZNFZ-UHFFFAOYSA-N
XLogP1.40
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.40
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

3-[2-(dimethylamino)ethoxy]-4-methoxybenzenecarbothioamide
CID 22685297
4-[2-[di(propan-2-yl)amino]ethoxy]-3-fluorobenzenecarbothioamide
CID 115505528
3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 104561789
2-[4-(aminomethyl)-2-fluorophenoxy]-N,N-dimethylethanamine
CID 61101901
[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]methanol
CID 107690943
methyl 2-(4-carbamothioyl-2-fluorophenoxy)acetate
CID 107665927
3-fluoro-4-(2-pyridin-4-ylethoxy)benzenecarbothioamide
CID 107665812
2-(4-carbamothioyl-2-fluorophenoxy)-N,N-diethylacetamide
CID 107665931
4-(cyclopropylmethoxy)-3-fluorobenzenecarbothioamide
CID 43658073
5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 20992605
2-[2-(dimethylamino)ethoxy]pyridine-4-carbothioamide
CID 61102474
3-fluoro-4-[(2,4,6-trimethylphenyl)methoxy]benzenecarbothioamide
CID 107665785

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethoxy]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[2-(dimethylamino)ethoxy]-3-fluorobenzenecarbothioamide (CID 61102663) is 4-[2-(dimethylamino)ethoxy]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[2-(dimethylamino)ethoxy]-3-fluorobenzenecarbothioamide is CN(C)CCOc1ccc(C(N)=S)cc1F.
What is the InChIKey of 4-[2-(dimethylamino)ethoxy]-3-fluorobenzenecarbothioamide?
The InChIKey is CMYHUPPSIVZNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2OS/c1-14(2)5-6-15-10-4-3-8(11(13)16)7-9(10)12/h3-4,7H,5-6H2,1-2H3,(H2,13,16).
What are the key properties of 4-[2-(dimethylamino)ethoxy]-3-fluorobenzenecarbothioamide?
4-[2-(dimethylamino)ethoxy]-3-fluorobenzenecarbothioamide has a molecular weight of 242.32 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethoxy]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 61102663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).