2-bromo-4-(2,3-dimethoxypropylamino)benzenecarbothioamide

C12H17BrN2O2S — CID 114100259

IUPAC2-bromo-4-(2,3-dimethoxypropylamino)benzenecarbothioamide
SMILESCOCC(CNc1ccc(C(N)=S)c(Br)c1)OC
InChIInChI=1S/C12H17BrN2O2S/c1-16-7-9(17-2)6-15-8-3-4-10(12(14)18)11(13)5-8/h3-5,9,15H,6-7H2,1-2H3,(H2,14,18)
InChIKeySLXGYAWLZMGGGE-UHFFFAOYSA-N
MW333.25 g/mol
LogP2.16
Rot. Bonds7

About 2-bromo-4-(2,3-dimethoxypropylamino)benzenecarbothioamide

2-bromo-4-(2,3-dimethoxypropylamino)benzenecarbothioamide (PubChem CID 114100259) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 2-bromo-4-(2,3-dimethoxypropylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(2,3-dimethoxypropylamino)benzenecarbothioamide
PubChem CID114100259
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name2-bromo-4-(2,3-dimethoxypropylamino)benzenecarbothioamide
SMILESCOCC(CNc1ccc(C(N)=S)c(Br)c1)OC
InChIInChI=1S/C12H17BrN2O2S/c1-16-7-9(17-2)6-15-8-3-4-10(12(14)18)11(13)5-8/h3-5,9,15H,6-7H2,1-2H3,(H2,14,18)
InChIKeySLXGYAWLZMGGGE-UHFFFAOYSA-N
XLogP2.16
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 52.16
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

2-bromo-4-(4-methoxybutylamino)benzenecarbothioamide
CID 107277648
2-bromo-4-(2-methylbutylamino)benzenecarbothioamide
CID 107277738
2-(2,3-dimethoxypropylamino)-5-methylbenzenecarbothioamide
CID 114100257
2-bromo-4-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide
CID 107277670
2-bromo-4-(tert-butylamino)benzenecarbothioamide
CID 107277140
2-bromo-4-[(1-methoxycyclobutyl)methylamino]benzenecarbothioamide
CID 114119459
2-(3-bromo-4-carbamothioylanilino)-N-methylacetamide
CID 107277358
N-(3-bromo-4-carbamothioylphenyl)-3,3-dimethylbutanamide
CID 112736120
3-(3-bromo-4-carbamothioylanilino)-N-(2-methylpropyl)propanamide
CID 107278080
5-amino-2-bromo-N-(2,3-dimethoxypropyl)benzamide
CID 114098924
4-(2,3-dimethoxypropylamino)-3-fluorobenzenecarbothioamide
CID 114100253
2-bromo-4-[(1-methylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 107277676

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,3-dimethoxypropylamino)benzenecarbothioamide?
The IUPAC name of 2-bromo-4-(2,3-dimethoxypropylamino)benzenecarbothioamide (CID 114100259) is 2-bromo-4-(2,3-dimethoxypropylamino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(2,3-dimethoxypropylamino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(2,3-dimethoxypropylamino)benzenecarbothioamide is COCC(CNc1ccc(C(N)=S)c(Br)c1)OC.
What is the InChIKey of 2-bromo-4-(2,3-dimethoxypropylamino)benzenecarbothioamide?
The InChIKey is SLXGYAWLZMGGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-16-7-9(17-2)6-15-8-3-4-10(12(14)18)11(13)5-8/h3-5,9,15H,6-7H2,1-2H3,(H2,14,18).
What are the key properties of 2-bromo-4-(2,3-dimethoxypropylamino)benzenecarbothioamide?
2-bromo-4-(2,3-dimethoxypropylamino)benzenecarbothioamide has a molecular weight of 333.25 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,3-dimethoxypropylamino)benzenecarbothioamide is sourced from PubChem (CID 114100259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).