2-fluoro-6-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide

C13H19FN2OS — CID 81055307

IUPAC2-fluoro-6-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
SMILESCC(C)OCCN(C)c1cccc(F)c1C(N)=S
InChIInChI=1S/C13H19FN2OS/c1-9(2)17-8-7-16(3)11-6-4-5-10(14)12(11)13(15)18/h4-6,9H,7-8H2,1-3H3,(H2,15,18)
InChIKeyGPBKXGXRXBHFDB-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.32
Rot. Bonds6

About 2-fluoro-6-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide

2-fluoro-6-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide (PubChem CID 81055307) has the molecular formula C13H19FN2OS and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-fluoro-6-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
PubChem CID81055307
Molecular FormulaC13H19FN2OS
Molecular Weight270.37 g/mol
Exact Mass270.12
IUPAC Name2-fluoro-6-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
SMILESCC(C)OCCN(C)c1cccc(F)c1C(N)=S
InChIInChI=1S/C13H19FN2OS/c1-9(2)17-8-7-16(3)11-6-4-5-10(14)12(11)13(15)18/h4-6,9H,7-8H2,1-3H3,(H2,15,18)
InChIKeyGPBKXGXRXBHFDB-UHFFFAOYSA-N
XLogP2.32
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.32
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

2-fluoro-6-[methyl(2-methylbutyl)amino]benzenecarbothioamide
CID 79513049
5-chloro-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 81056708
2-[bis(2-ethoxyethyl)amino]-6-fluorobenzenecarbothioamide
CID 82960777
2-fluoro-6-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide
CID 79512885
2-[cyclobutylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide
CID 79519658
4-bromo-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 114903400
2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide
CID 79513340
3-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 81055954
2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 81036011
2-[2-ethoxyethyl(methyl)amino]-6-fluoro-N'-hydroxybenzenecarboximidamide
CID 81055001
2-(1-aminoethyl)-N-methyl-N-(2-propan-2-yloxyethyl)aniline
CID 81055890
3-fluoro-N'-hydroxy-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarboximidamide
CID 81055754

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide (CID 81055307) is 2-fluoro-6-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide is CC(C)OCCN(C)c1cccc(F)c1C(N)=S.
What is the InChIKey of 2-fluoro-6-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide?
The InChIKey is GPBKXGXRXBHFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2OS/c1-9(2)17-8-7-16(3)11-6-4-5-10(14)12(11)13(15)18/h4-6,9H,7-8H2,1-3H3,(H2,15,18).
What are the key properties of 2-fluoro-6-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide?
2-fluoro-6-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide has a molecular weight of 270.37 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 81055307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).