4-bromo-2-(3-methoxypropoxy)benzenecarbothioamide

C11H14BrNO2S — CID 114903718

IUPAC4-bromo-2-(3-methoxypropoxy)benzenecarbothioamide
SMILESCOCCCOc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C11H14BrNO2S/c1-14-5-2-6-15-10-7-8(12)3-4-9(10)11(13)16/h3-4,7H,2,5-6H2,1H3,(H2,13,16)
InChIKeyOEGRNZGTFURXLN-UHFFFAOYSA-N
MW304.21 g/mol
LogP2.50
Rot. Bonds6

About 4-bromo-2-(3-methoxypropoxy)benzenecarbothioamide

4-bromo-2-(3-methoxypropoxy)benzenecarbothioamide (PubChem CID 114903718) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is 4-bromo-2-(3-methoxypropoxy)benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-(3-methoxypropoxy)benzenecarbothioamide
PubChem CID114903718
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC Name4-bromo-2-(3-methoxypropoxy)benzenecarbothioamide
SMILESCOCCCOc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C11H14BrNO2S/c1-14-5-2-6-15-10-7-8(12)3-4-9(10)11(13)16/h3-4,7H,2,5-6H2,1H3,(H2,13,16)
InChIKeyOEGRNZGTFURXLN-UHFFFAOYSA-N
XLogP2.50
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 52.50
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

4-bromo-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177666
4-bromo-2-[3-(dimethylamino)propoxy]benzenecarbothioamide
CID 114903726
4-bromo-2-(2-phenoxyethoxy)benzenecarbothioamide
CID 114903631
5-bromo-2-(5-hydroxypentoxy)benzenecarbothioamide
CID 83145351
2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 107535726
2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936297
1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanone
CID 113427004
2-bromo-6-(3-methoxypropoxy)benzenecarbothioamide
CID 114882920
5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 20992605
2-[2-(4-bromo-2-methylphenoxy)ethoxy]benzenecarbothioamide
CID 63216877
4-bromo-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide
CID 114903767
2-(4-methoxybutoxy)benzene-1,4-dicarboxamide
CID 140972457

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-methoxypropoxy)benzenecarbothioamide?
The IUPAC name of 4-bromo-2-(3-methoxypropoxy)benzenecarbothioamide (CID 114903718) is 4-bromo-2-(3-methoxypropoxy)benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-(3-methoxypropoxy)benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-(3-methoxypropoxy)benzenecarbothioamide is COCCCOc1cc(Br)ccc1C(N)=S.
What is the InChIKey of 4-bromo-2-(3-methoxypropoxy)benzenecarbothioamide?
The InChIKey is OEGRNZGTFURXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c1-14-5-2-6-15-10-7-8(12)3-4-9(10)11(13)16/h3-4,7H,2,5-6H2,1H3,(H2,13,16).
What are the key properties of 4-bromo-2-(3-methoxypropoxy)benzenecarbothioamide?
4-bromo-2-(3-methoxypropoxy)benzenecarbothioamide has a molecular weight of 304.21 g/mol, XLogP of 2.50, 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-methoxypropoxy)benzenecarbothioamide is sourced from PubChem (CID 114903718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).