4-bromo-2-[3-(dimethylamino)propoxy]benzenecarbothioamide

C12H17BrN2OS — CID 114903726

IUPAC4-bromo-2-[3-(dimethylamino)propoxy]benzenecarbothioamide
SMILESCN(C)CCCOc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C12H17BrN2OS/c1-15(2)6-3-7-16-11-8-9(13)4-5-10(11)12(14)17/h4-5,8H,3,6-7H2,1-2H3,(H2,14,17)
InChIKeyGCOOUWNKIVPGJX-UHFFFAOYSA-N
MW317.25 g/mol
LogP2.41
Rot. Bonds6

About 4-bromo-2-[3-(dimethylamino)propoxy]benzenecarbothioamide

4-bromo-2-[3-(dimethylamino)propoxy]benzenecarbothioamide (PubChem CID 114903726) has the molecular formula C12H17BrN2OS and a molecular weight of 317.25 g/mol. Its IUPAC name is 4-bromo-2-[3-(dimethylamino)propoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-[3-(dimethylamino)propoxy]benzenecarbothioamide
PubChem CID114903726
Molecular FormulaC12H17BrN2OS
Molecular Weight317.25 g/mol
Exact Mass316.02
IUPAC Name4-bromo-2-[3-(dimethylamino)propoxy]benzenecarbothioamide
SMILESCN(C)CCCOc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C12H17BrN2OS/c1-15(2)6-3-7-16-11-8-9(13)4-5-10(11)12(14)17/h4-5,8H,3,6-7H2,1-2H3,(H2,14,17)
InChIKeyGCOOUWNKIVPGJX-UHFFFAOYSA-N
XLogP2.41
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 52.41
H-Bond Donors ≤ 51
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

5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 20992605
4-bromo-2-(3-methoxypropoxy)benzenecarbothioamide
CID 114903718
4-bromo-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177666
4-bromo-2-(2-phenoxyethoxy)benzenecarbothioamide
CID 114903631
2-bromo-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 107278356
3-(5-bromo-2-chlorophenoxy)-N,N-dimethylpropan-1-amine
CID 114525429
5-bromo-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 102740127
5-bromo-2-(5-hydroxypentoxy)benzenecarbothioamide
CID 83145351
2-[2-(4-bromo-2-methylphenoxy)ethoxy]benzenecarbothioamide
CID 63216877
2-chloro-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 62947313
5-(2-acetyl-5-bromophenoxy)pentanamide
CID 114281647
4-bromo-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 114903400

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-(dimethylamino)propoxy]benzenecarbothioamide?
The IUPAC name of 4-bromo-2-[3-(dimethylamino)propoxy]benzenecarbothioamide (CID 114903726) is 4-bromo-2-[3-(dimethylamino)propoxy]benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-[3-(dimethylamino)propoxy]benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-[3-(dimethylamino)propoxy]benzenecarbothioamide is CN(C)CCCOc1cc(Br)ccc1C(N)=S.
What is the InChIKey of 4-bromo-2-[3-(dimethylamino)propoxy]benzenecarbothioamide?
The InChIKey is GCOOUWNKIVPGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2OS/c1-15(2)6-3-7-16-11-8-9(13)4-5-10(11)12(14)17/h4-5,8H,3,6-7H2,1-2H3,(H2,14,17).
What are the key properties of 4-bromo-2-[3-(dimethylamino)propoxy]benzenecarbothioamide?
4-bromo-2-[3-(dimethylamino)propoxy]benzenecarbothioamide has a molecular weight of 317.25 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-(dimethylamino)propoxy]benzenecarbothioamide is sourced from PubChem (CID 114903726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).