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

C15H15BrN2OS — CID 107277438

IUPAC2-bromo-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCc2ccc(O)cc2)cc1Br
InChIInChI=1S/C15H15BrN2OS/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)
InChIKeyPEYJMEJTYWSBDC-UHFFFAOYSA-N
MW351.27 g/mol
LogP3.44
Rot. Bonds5

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

2-bromo-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide (PubChem CID 107277438) has the molecular formula C15H15BrN2OS and a molecular weight of 351.27 g/mol. Its IUPAC name is 2-bromo-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide
PubChem CID107277438
Molecular FormulaC15H15BrN2OS
Molecular Weight351.27 g/mol
Exact Mass350.01
IUPAC Name2-bromo-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCc2ccc(O)cc2)cc1Br
InChIInChI=1S/C15H15BrN2OS/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)
InChIKeyPEYJMEJTYWSBDC-UHFFFAOYSA-N
XLogP3.44
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 53.44
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-fluoro-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide
CID 115367994
2-chloro-4-[2-(4-chlorophenyl)ethylamino]benzenecarbothioamide
CID 62947787
2-bromo-4-(4-methoxybutylamino)benzenecarbothioamide
CID 107277648
2-[2-(4-hydroxyphenyl)ethylamino]-4-methylbenzenecarbothioamide
CID 62303779
2-bromo-4-(4-bromo-3-fluoroanilino)benzenecarbothioamide
CID 107277888
2-bromo-4-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide
CID 107277670
2-bromo-4-(tert-butylamino)benzenecarbothioamide
CID 107277140
2-bromo-4-(2-methylbutylamino)benzenecarbothioamide
CID 107277738
2-chloro-4-[2-(4-hydroxyphenyl)ethylamino]benzoic acid
CID 62945453
2-(3-bromo-4-carbamothioylanilino)-N-methylacetamide
CID 107277358
4-[2-(3,5-dimethylanilino)ethyl]phenol
CID 170698256
3-(3-bromo-4-carbamothioylanilino)-N-(2-methylpropyl)propanamide
CID 107278080

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide?
The IUPAC name of 2-bromo-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide (CID 107277438) is 2-bromo-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide is NC(=S)c1ccc(NCCc2ccc(O)cc2)cc1Br.
What is the InChIKey of 2-bromo-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide?
The InChIKey is PEYJMEJTYWSBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2OS/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-bromo-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide?
2-bromo-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide has a molecular weight of 351.27 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 107277438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).