2-fluoro-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide

C15H15FN2OS — CID 115367994

IUPAC2-fluoro-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCc2ccc(O)cc2)cc1F
InChIInChI=1S/C15H15FN2OS/c16-14-9-11(3-6-13(14)15(17)20)18-8-7-10-1-4-12(19)5-2-10/h1-6,9,18-19H,7-8H2,(H2,17,20)
InChIKeyDLRKIPJAVIMXSV-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.82
Rot. Bonds5

About 2-fluoro-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide

2-fluoro-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide (PubChem CID 115367994) has the molecular formula C15H15FN2OS and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-fluoro-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide
PubChem CID115367994
Molecular FormulaC15H15FN2OS
Molecular Weight290.36 g/mol
Exact Mass290.09
IUPAC Name2-fluoro-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCc2ccc(O)cc2)cc1F
InChIInChI=1S/C15H15FN2OS/c16-14-9-11(3-6-13(14)15(17)20)18-8-7-10-1-4-12(19)5-2-10/h1-6,9,18-19H,7-8H2,(H2,17,20)
InChIKeyDLRKIPJAVIMXSV-UHFFFAOYSA-N
XLogP2.82
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide
CID 107277438
2-fluoro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide
CID 115367976
2-chloro-4-[2-(4-chlorophenyl)ethylamino]benzenecarbothioamide
CID 62947787
2-[2-(4-hydroxyphenyl)ethylamino]-4-methylbenzenecarbothioamide
CID 62303779
3-(4-carbamothioyl-3-fluoroanilino)-N,N-dimethylpropanamide
CID 115368202
2-chloro-4-[2-(4-hydroxyphenyl)ethylamino]benzoic acid
CID 62945453
4-(2-cyclopentyloxyethylamino)-2-fluorobenzenecarbothioamide
CID 115368354
4-(3,4-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 115367816
2-fluoro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide
CID 113295803
2,4-difluorobenzenecarbothioamide
CID 2781868
N-(4-carbamothioyl-3-fluorophenyl)formamide
CID 130729707
2-fluoro-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide
CID 115368501

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide (CID 115367994) is 2-fluoro-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide is NC(=S)c1ccc(NCCc2ccc(O)cc2)cc1F.
What is the InChIKey of 2-fluoro-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide?
The InChIKey is DLRKIPJAVIMXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2OS/c16-14-9-11(3-6-13(14)15(17)20)18-8-7-10-1-4-12(19)5-2-10/h1-6,9,18-19H,7-8H2,(H2,17,20).
What are the key properties of 2-fluoro-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide?
2-fluoro-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide has a molecular weight of 290.36 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 115367994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).