3-bromo-4-[5-hydroxypentyl(methyl)amino]benzenecarbothioamide

C13H19BrN2OS — CID 107199792

IUPAC3-bromo-4-[5-hydroxypentyl(methyl)amino]benzenecarbothioamide
SMILESCN(CCCCCO)c1ccc(C(N)=S)cc1Br
InChIInChI=1S/C13H19BrN2OS/c1-16(7-3-2-4-8-17)12-6-5-10(13(15)18)9-11(12)14/h5-6,9,17H,2-4,7-8H2,1H3,(H2,15,18)
InChIKeyMLIKKHHAZJHEQF-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.68
Rot. Bonds7

About 3-bromo-4-[5-hydroxypentyl(methyl)amino]benzenecarbothioamide

3-bromo-4-[5-hydroxypentyl(methyl)amino]benzenecarbothioamide (PubChem CID 107199792) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is 3-bromo-4-[5-hydroxypentyl(methyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-[5-hydroxypentyl(methyl)amino]benzenecarbothioamide
PubChem CID107199792
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name3-bromo-4-[5-hydroxypentyl(methyl)amino]benzenecarbothioamide
SMILESCN(CCCCCO)c1ccc(C(N)=S)cc1Br
InChIInChI=1S/C13H19BrN2OS/c1-16(7-3-2-4-8-17)12-6-5-10(13(15)18)9-11(12)14/h5-6,9,17H,2-4,7-8H2,1H3,(H2,15,18)
InChIKeyMLIKKHHAZJHEQF-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarbothioamide
CID 82804762
3-bromo-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide
CID 82804443
methyl 3-(2-bromo-4-carbamothioyl-N-methylanilino)propanoate
CID 82804934
4-[6-hydroxyhexyl(methyl)amino]benzenecarbothioamide
CID 107703805
3-bromo-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarbothioamide
CID 114949454
3-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide
CID 82804546
5-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]pentan-1-ol
CID 107200490
4-[[5-hydroxypentyl(methyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 107199866
3-methyl-4-[methyl(propyl)amino]benzenecarbothioamide
CID 60930072
4-[5-hydroxypentyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide
CID 107199799
3-chloro-4-[2-(dimethylamino)ethyl-methylamino]benzenecarbothioamide
CID 63694049
2,3-difluoro-4-[3-hydroxypropyl(methyl)amino]benzenecarbothioamide
CID 114230224

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[5-hydroxypentyl(methyl)amino]benzenecarbothioamide?
The IUPAC name of 3-bromo-4-[5-hydroxypentyl(methyl)amino]benzenecarbothioamide (CID 107199792) is 3-bromo-4-[5-hydroxypentyl(methyl)amino]benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-[5-hydroxypentyl(methyl)amino]benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-[5-hydroxypentyl(methyl)amino]benzenecarbothioamide is CN(CCCCCO)c1ccc(C(N)=S)cc1Br.
What is the InChIKey of 3-bromo-4-[5-hydroxypentyl(methyl)amino]benzenecarbothioamide?
The InChIKey is MLIKKHHAZJHEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-16(7-3-2-4-8-17)12-6-5-10(13(15)18)9-11(12)14/h5-6,9,17H,2-4,7-8H2,1H3,(H2,15,18).
What are the key properties of 3-bromo-4-[5-hydroxypentyl(methyl)amino]benzenecarbothioamide?
3-bromo-4-[5-hydroxypentyl(methyl)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 3-bromo-4-[5-hydroxypentyl(methyl)amino]benzenecarbothioamide is sourced from PubChem (CID 107199792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).