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

C13H19BrN2OS — CID 107277482

IUPAC2-bromo-4-[butyl(2-hydroxyethyl)amino]benzenecarbothioamide
SMILESCCCCN(CCO)c1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C13H19BrN2OS/c1-2-3-6-16(7-8-17)10-4-5-11(13(15)18)12(14)9-10/h4-5,9,17H,2-3,6-8H2,1H3,(H2,15,18)
InChIKeyKGMBYPBKYXOWDY-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.68
Rot. Bonds7

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

2-bromo-4-[butyl(2-hydroxyethyl)amino]benzenecarbothioamide (PubChem CID 107277482) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is 2-bromo-4-[butyl(2-hydroxyethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-[butyl(2-hydroxyethyl)amino]benzenecarbothioamide
PubChem CID107277482
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name2-bromo-4-[butyl(2-hydroxyethyl)amino]benzenecarbothioamide
SMILESCCCCN(CCO)c1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C13H19BrN2OS/c1-2-3-6-16(7-8-17)10-4-5-11(13(15)18)12(14)9-10/h4-5,9,17H,2-3,6-8H2,1H3,(H2,15,18)
InChIKeyKGMBYPBKYXOWDY-UHFFFAOYSA-N
XLogP2.68
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.68
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-[bis(2-hydroxyethyl)amino]-2-bromobenzenecarbothioamide
CID 107277439
2-chloro-4-(dibutylamino)benzenecarbothioamide
CID 63518017
4-[butyl(ethyl)amino]-2-fluorobenzenecarbothioamide
CID 113295780
4-[2-hydroxyethyl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 61425931
2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarbothioamide
CID 107278171
4-[bis(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 61234313
4-(dipropylamino)-2-methylbenzenecarbothioamide
CID 81278412
2-(N-butyl-4-carbamothioyl-3-chloroanilino)acetamide
CID 62947297
2-bromo-4-[cyclohexyl(2-hydroxyethyl)amino]benzenecarbothioamide
CID 107277590
4-[butyl(2-hydroxyethyl)amino]benzenesulfonamide
CID 61448189
2-[3-bromo-4-carbamothioyl-N-(2-methylpropyl)anilino]acetamide
CID 107277610
2-[[butyl(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide
CID 64763758

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[butyl(2-hydroxyethyl)amino]benzenecarbothioamide?
The IUPAC name of 2-bromo-4-[butyl(2-hydroxyethyl)amino]benzenecarbothioamide (CID 107277482) is 2-bromo-4-[butyl(2-hydroxyethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-[butyl(2-hydroxyethyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-[butyl(2-hydroxyethyl)amino]benzenecarbothioamide is CCCCN(CCO)c1ccc(C(N)=S)c(Br)c1.
What is the InChIKey of 2-bromo-4-[butyl(2-hydroxyethyl)amino]benzenecarbothioamide?
The InChIKey is KGMBYPBKYXOWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-2-3-6-16(7-8-17)10-4-5-11(13(15)18)12(14)9-10/h4-5,9,17H,2-3,6-8H2,1H3,(H2,15,18).
What are the key properties of 2-bromo-4-[butyl(2-hydroxyethyl)amino]benzenecarbothioamide?
2-bromo-4-[butyl(2-hydroxyethyl)amino]benzenecarbothioamide has a molecular weight of 331.28 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[butyl(2-hydroxyethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 107277482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).