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

C13H17BrN2OS — CID 107278171

IUPAC2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarbothioamide
SMILESNC(=S)c1ccc(N(CCO)C2CCC2)cc1Br
InChIInChI=1S/C13H17BrN2OS/c14-12-8-10(4-5-11(12)13(15)18)16(6-7-17)9-2-1-3-9/h4-5,8-9,17H,1-3,6-7H2,(H2,15,18)
InChIKeyYTSQSTVCXULJCL-UHFFFAOYSA-N
MW329.26 g/mol
LogP2.43
Rot. Bonds5

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

2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarbothioamide (PubChem CID 107278171) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is 2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarbothioamide
PubChem CID107278171
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarbothioamide
SMILESNC(=S)c1ccc(N(CCO)C2CCC2)cc1Br
InChIInChI=1S/C13H17BrN2OS/c14-12-8-10(4-5-11(12)13(15)18)16(6-7-17)9-2-1-3-9/h4-5,8-9,17H,1-3,6-7H2,(H2,15,18)
InChIKeyYTSQSTVCXULJCL-UHFFFAOYSA-N
XLogP2.43
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 52.43
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-[cyclohexyl(2-hydroxyethyl)amino]benzenecarbothioamide
CID 107277590
4-[cyclohexyl(2-hydroxyethyl)amino]-2-methylbenzenecarbothioamide
CID 81277043
4-[bis(2-hydroxyethyl)amino]-2-bromobenzenecarbothioamide
CID 107277439
2-[3-bromo-N-cyclopentyl-4-(hydroxymethyl)anilino]ethanol
CID 114060297
2-bromo-4-[cyclopentyl(2-hydroxyethyl)amino]benzaldehyde
CID 114060030
2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarbothioamide
CID 107277750
2-bromo-4-[butyl(2-hydroxyethyl)amino]benzenecarbothioamide
CID 107277482
2-(4-amino-N-cyclobutylanilino)ethanol
CID 102859463
4-[cyclobutyl(3-hydroxypropyl)amino]benzenecarbothioamide
CID 102862592
2-[cyclohexyl(2-hydroxyethyl)amino]-5-fluorobenzenecarbothioamide
CID 63672687
2-[4-(aminomethyl)-3-chloro-N-cyclopentylanilino]ethanol
CID 55152420
2-amino-4-[cyclopropyl(2-hydroxyethyl)amino]benzoic acid
CID 104500447

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarbothioamide?
The IUPAC name of 2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarbothioamide (CID 107278171) is 2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarbothioamide is NC(=S)c1ccc(N(CCO)C2CCC2)cc1Br.
What is the InChIKey of 2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarbothioamide?
The InChIKey is YTSQSTVCXULJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c14-12-8-10(4-5-11(12)13(15)18)16(6-7-17)9-2-1-3-9/h4-5,8-9,17H,1-3,6-7H2,(H2,15,18).
What are the key properties of 2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarbothioamide?
2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarbothioamide has a molecular weight of 329.26 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 107278171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).