2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzenecarbothioamide

C16H17FN2OS — CID 79516644

IUPAC2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzenecarbothioamide
SMILESCOc1ccc(C(C)Nc2cccc(F)c2C(N)=S)cc1
InChIInChI=1S/C16H17FN2OS/c1-10(11-6-8-12(20-2)9-7-11)19-14-5-3-4-13(17)15(14)16(18)21/h3-10,19H,1-2H3,(H2,18,21)
InChIKeyXCVWCSVVEGPMQM-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.64
Rot. Bonds5

About 2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzenecarbothioamide

2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzenecarbothioamide (PubChem CID 79516644) has the molecular formula C16H17FN2OS and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzenecarbothioamide
PubChem CID79516644
Molecular FormulaC16H17FN2OS
Molecular Weight304.39 g/mol
Exact Mass304.10
IUPAC Name2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzenecarbothioamide
SMILESCOc1ccc(C(C)Nc2cccc(F)c2C(N)=S)cc1
InChIInChI=1S/C16H17FN2OS/c1-10(11-6-8-12(20-2)9-7-11)19-14-5-3-4-13(17)15(14)16(18)21/h3-10,19H,1-2H3,(H2,18,21)
InChIKeyXCVWCSVVEGPMQM-UHFFFAOYSA-N
XLogP3.64
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.64
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

2-fluoro-6-(1-phenylethylamino)benzenecarbothioamide
CID 79513765
2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 79516673
2-fluoro-6-(3-methoxyanilino)benzenecarbothioamide
CID 79513512
2-[1-(2,5-dimethylfuran-3-yl)ethylamino]-6-fluorobenzenecarbothioamide
CID 79519570
1-(2,6-difluorophenyl)-3-[1-(4-methoxyphenyl)ethyl]thiourea
CID 127071372
2-[1-(2,4-dichlorophenyl)ethylamino]-6-fluorobenzenecarbothioamide
CID 79517110
4-fluoro-3-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43728187
2-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43322114
4-bromo-2-fluoro-N-[1-(4-methoxyphenyl)ethyl]aniline
CID 43192619
2-(3,4-dimethoxyanilino)-6-fluorobenzenecarbothioamide
CID 79516459
N-[1-(4-methoxyphenyl)ethyl]quinolin-8-amine
CID 43191660
[4-[1-(2-fluoroanilino)ethyl]phenyl]urea
CID 43763368

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzenecarbothioamide (CID 79516644) is 2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzenecarbothioamide is COc1ccc(C(C)Nc2cccc(F)c2C(N)=S)cc1.
What is the InChIKey of 2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzenecarbothioamide?
The InChIKey is XCVWCSVVEGPMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2OS/c1-10(11-6-8-12(20-2)9-7-11)19-14-5-3-4-13(17)15(14)16(18)21/h3-10,19H,1-2H3,(H2,18,21).
What are the key properties of 2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzenecarbothioamide?
2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzenecarbothioamide has a molecular weight of 304.39 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 79516644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).