2-bromo-4-[cyclohexyl(2-hydroxyethyl)amino]benzenecarbothioamide

C15H21BrN2OS — CID 107277590

IUPAC2-bromo-4-[cyclohexyl(2-hydroxyethyl)amino]benzenecarbothioamide
SMILESNC(=S)c1ccc(N(CCO)C2CCCCC2)cc1Br
InChIInChI=1S/C15H21BrN2OS/c16-14-10-12(6-7-13(14)15(17)20)18(8-9-19)11-4-2-1-3-5-11/h6-7,10-11,19H,1-5,8-9H2,(H2,17,20)
InChIKeyYBVFNWKPDXGXFX-UHFFFAOYSA-N
MW357.32 g/mol
LogP3.21
Rot. Bonds5

About 2-bromo-4-[cyclohexyl(2-hydroxyethyl)amino]benzenecarbothioamide

2-bromo-4-[cyclohexyl(2-hydroxyethyl)amino]benzenecarbothioamide (PubChem CID 107277590) has the molecular formula C15H21BrN2OS and a molecular weight of 357.32 g/mol. Its IUPAC name is 2-bromo-4-[cyclohexyl(2-hydroxyethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-[cyclohexyl(2-hydroxyethyl)amino]benzenecarbothioamide
PubChem CID107277590
Molecular FormulaC15H21BrN2OS
Molecular Weight357.32 g/mol
Exact Mass356.06
IUPAC Name2-bromo-4-[cyclohexyl(2-hydroxyethyl)amino]benzenecarbothioamide
SMILESNC(=S)c1ccc(N(CCO)C2CCCCC2)cc1Br
InChIInChI=1S/C15H21BrN2OS/c16-14-10-12(6-7-13(14)15(17)20)18(8-9-19)11-4-2-1-3-5-11/h6-7,10-11,19H,1-5,8-9H2,(H2,17,20)
InChIKeyYBVFNWKPDXGXFX-UHFFFAOYSA-N
XLogP3.21
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 53.21
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-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarbothioamide
CID 107278171
4-[cyclohexyl(2-hydroxyethyl)amino]-2-methylbenzenecarbothioamide
CID 81277043
2-[3-bromo-N-cyclopentyl-4-(hydroxymethyl)anilino]ethanol
CID 114060297
4-[bis(2-hydroxyethyl)amino]-2-bromobenzenecarbothioamide
CID 107277439
2-bromo-4-[cyclopentyl(2-hydroxyethyl)amino]benzaldehyde
CID 114060030
2-[cyclohexyl(2-hydroxyethyl)amino]-5-fluorobenzenecarbothioamide
CID 63672687
2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarbothioamide
CID 107277750
2-[4-(aminomethyl)-3-chloro-N-cyclohexylanilino]ethanol
CID 62945689
2-bromo-4-[butyl(2-hydroxyethyl)amino]benzenecarbothioamide
CID 107277482
2-(4-amino-N-cyclobutylanilino)ethanol
CID 102859463
2-[4-(aminomethyl)-3-chloro-N-cyclopentylanilino]ethanol
CID 55152420
4-[cyclobutyl(3-hydroxypropyl)amino]benzenecarbothioamide
CID 102862592

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[cyclohexyl(2-hydroxyethyl)amino]benzenecarbothioamide?
The IUPAC name of 2-bromo-4-[cyclohexyl(2-hydroxyethyl)amino]benzenecarbothioamide (CID 107277590) is 2-bromo-4-[cyclohexyl(2-hydroxyethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-[cyclohexyl(2-hydroxyethyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-[cyclohexyl(2-hydroxyethyl)amino]benzenecarbothioamide is NC(=S)c1ccc(N(CCO)C2CCCCC2)cc1Br.
What is the InChIKey of 2-bromo-4-[cyclohexyl(2-hydroxyethyl)amino]benzenecarbothioamide?
The InChIKey is YBVFNWKPDXGXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2OS/c16-14-10-12(6-7-13(14)15(17)20)18(8-9-19)11-4-2-1-3-5-11/h6-7,10-11,19H,1-5,8-9H2,(H2,17,20).
What are the key properties of 2-bromo-4-[cyclohexyl(2-hydroxyethyl)amino]benzenecarbothioamide?
2-bromo-4-[cyclohexyl(2-hydroxyethyl)amino]benzenecarbothioamide has a molecular weight of 357.32 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[cyclohexyl(2-hydroxyethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 107277590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).