3-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide

C12H17BrN2O2S — CID 82804546

IUPAC3-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide
SMILESCOCC(O)CN(C)c1ccc(C(N)=S)cc1Br
InChIInChI=1S/C12H17BrN2O2S/c1-15(6-9(16)7-17-2)11-4-3-8(12(14)18)5-10(11)13/h3-5,9,16H,6-7H2,1-2H3,(H2,14,18)
InChIKeyDQEZHCSHPHPCJW-UHFFFAOYSA-N
MW333.25 g/mol
LogP1.53
Rot. Bonds6

About 3-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide

3-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide (PubChem CID 82804546) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 3-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide
PubChem CID82804546
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name3-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide
SMILESCOCC(O)CN(C)c1ccc(C(N)=S)cc1Br
InChIInChI=1S/C12H17BrN2O2S/c1-15(6-9(16)7-17-2)11-4-3-8(12(14)18)5-10(11)13/h3-5,9,16H,6-7H2,1-2H3,(H2,14,18)
InChIKeyDQEZHCSHPHPCJW-UHFFFAOYSA-N
XLogP1.53
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(1R)-1-aminoethyl]-2-bromo-N-methylanilino]-3-methoxypropan-2-ol
CID 55188528
methyl 3-(2-bromo-4-carbamothioyl-N-methylanilino)propanoate
CID 82804934
2-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridine-4-carbothioamide
CID 54998776
3-bromo-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarbothioamide
CID 82804762
3-bromo-4-[5-hydroxypentyl(methyl)amino]benzenecarbothioamide
CID 107199792
1-(2-amino-4-bromo-5-fluoro-N-methylanilino)-3-methoxypropan-2-ol
CID 66109747
3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]benzenecarbothioamide
CID 82804244
3-bromo-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarbothioamide
CID 114949454
1-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-3-methoxypropan-2-ol
CID 54994295
1-[4-fluoro-2-[(1R)-1-hydroxyethyl]-N-methylanilino]-3-methoxypropan-2-ol
CID 63372729
3-bromo-4-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide
CID 82804039
2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide
CID 62948804

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide?
The IUPAC name of 3-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide (CID 82804546) is 3-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide is COCC(O)CN(C)c1ccc(C(N)=S)cc1Br.
What is the InChIKey of 3-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide?
The InChIKey is DQEZHCSHPHPCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-15(6-9(16)7-17-2)11-4-3-8(12(14)18)5-10(11)13/h3-5,9,16H,6-7H2,1-2H3,(H2,14,18).
What are the key properties of 3-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide?
3-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide has a molecular weight of 333.25 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide is sourced from PubChem (CID 82804546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).