2-[2-(4-fluorophenyl)ethylamino]-4-methoxybenzenecarbothioamide

C16H17FN2OS — CID 81297627

IUPAC2-[2-(4-fluorophenyl)ethylamino]-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(NCCc2ccc(F)cc2)c1
InChIInChI=1S/C16H17FN2OS/c1-20-13-6-7-14(16(18)21)15(10-13)19-9-8-11-2-4-12(17)5-3-11/h2-7,10,19H,8-9H2,1H3,(H2,18,21)
InChIKeyHWZNLCOZNAUXTC-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.12
Rot. Bonds6

About 2-[2-(4-fluorophenyl)ethylamino]-4-methoxybenzenecarbothioamide

2-[2-(4-fluorophenyl)ethylamino]-4-methoxybenzenecarbothioamide (PubChem CID 81297627) has the molecular formula C16H17FN2OS and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethylamino]-4-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethylamino]-4-methoxybenzenecarbothioamide
PubChem CID81297627
Molecular FormulaC16H17FN2OS
Molecular Weight304.39 g/mol
Exact Mass304.10
IUPAC Name2-[2-(4-fluorophenyl)ethylamino]-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(NCCc2ccc(F)cc2)c1
InChIInChI=1S/C16H17FN2OS/c1-20-13-6-7-14(16(18)21)15(10-13)19-9-8-11-2-4-12(17)5-3-11/h2-7,10,19H,8-9H2,1H3,(H2,18,21)
InChIKeyHWZNLCOZNAUXTC-UHFFFAOYSA-N
XLogP3.12
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.12
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-methoxy-2-(pentylamino)benzenecarbothioamide
CID 81305642
2-[(3-fluorophenyl)methylamino]-4-methoxybenzenecarbothioamide
CID 81306829
4-methoxy-2-(2-propan-2-yloxyethylamino)benzenecarbothioamide
CID 104761774
4-methoxy-2-(3-sulfamoylpropylamino)benzenecarbothioamide
CID 81306767
2-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 81304297
2-[3-(methanesulfonamido)propylamino]-4-methoxybenzenecarbothioamide
CID 106339030
4-methoxy-2-(3-pyrrolidin-1-ylpropylamino)benzenecarbothioamide
CID 81306691
4-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide
CID 81305583
2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethoxy]-4-methoxybenzamide
CID 18085820
2-[2-(4-hydroxyphenyl)ethylamino]-4-methylbenzenecarbothioamide
CID 62303779
2-fluoro-4-methoxy-N-[2-(4-methoxyphenyl)ethyl]aniline
CID 82538755
2-(2-bromo-5-fluoroanilino)-4-methoxybenzenecarbothioamide
CID 107635649

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethylamino]-4-methoxybenzenecarbothioamide?
The IUPAC name of 2-[2-(4-fluorophenyl)ethylamino]-4-methoxybenzenecarbothioamide (CID 81297627) is 2-[2-(4-fluorophenyl)ethylamino]-4-methoxybenzenecarbothioamide.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethylamino]-4-methoxybenzenecarbothioamide?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethylamino]-4-methoxybenzenecarbothioamide is COc1ccc(C(N)=S)c(NCCc2ccc(F)cc2)c1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethylamino]-4-methoxybenzenecarbothioamide?
The InChIKey is HWZNLCOZNAUXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2OS/c1-20-13-6-7-14(16(18)21)15(10-13)19-9-8-11-2-4-12(17)5-3-11/h2-7,10,19H,8-9H2,1H3,(H2,18,21).
What are the key properties of 2-[2-(4-fluorophenyl)ethylamino]-4-methoxybenzenecarbothioamide?
2-[2-(4-fluorophenyl)ethylamino]-4-methoxybenzenecarbothioamide has a molecular weight of 304.39 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethylamino]-4-methoxybenzenecarbothioamide is sourced from PubChem (CID 81297627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).