2-bromo-6-(3-methoxypropoxy)benzenecarbothioamide

C11H14BrNO2S — CID 114882920

IUPAC2-bromo-6-(3-methoxypropoxy)benzenecarbothioamide
SMILESCOCCCOc1cccc(Br)c1C(N)=S
InChIInChI=1S/C11H14BrNO2S/c1-14-6-3-7-15-9-5-2-4-8(12)10(9)11(13)16/h2,4-5H,3,6-7H2,1H3,(H2,13,16)
InChIKeySACQVUAAQBETMA-UHFFFAOYSA-N
MW304.21 g/mol
LogP2.50
Rot. Bonds6

About 2-bromo-6-(3-methoxypropoxy)benzenecarbothioamide

2-bromo-6-(3-methoxypropoxy)benzenecarbothioamide (PubChem CID 114882920) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is 2-bromo-6-(3-methoxypropoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-(3-methoxypropoxy)benzenecarbothioamide
PubChem CID114882920
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC Name2-bromo-6-(3-methoxypropoxy)benzenecarbothioamide
SMILESCOCCCOc1cccc(Br)c1C(N)=S
InChIInChI=1S/C11H14BrNO2S/c1-14-6-3-7-15-9-5-2-4-8(12)10(9)11(13)16/h2,4-5H,3,6-7H2,1H3,(H2,13,16)
InChIKeySACQVUAAQBETMA-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'}

Analyze 2-bromo-6-(3-methoxypropoxy)benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-6-methoxybenzenecarbothioamide
CID 114882804
2-bromo-6-(2-phenoxyethoxy)benzenecarbothioamide
CID 114882826
2-fluoro-6-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177656
2-ethylsulfanyl-6-[3-(2-methoxyethoxy)propoxy]benzenecarbothioamide
CID 103402530
4-bromo-2-(3-methoxypropoxy)benzenecarbothioamide
CID 114903718
2-bromo-6-(cyclohexylmethoxy)benzenecarbothioamide
CID 114882939
2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936297
methyl 2-amino-6-(3-methoxypropoxy)benzoate
CID 107341764
[2-bromo-6-[2-(3-methoxypropoxy)ethoxy]phenyl]methanamine
CID 103176691
2-bromo-6-(4-ethylphenoxy)benzenecarbothioamide
CID 114882842
2-bromo-6-(4-butylphenoxy)benzenecarbothioamide
CID 114882979
2-bromo-6-[3-(dimethylamino)propoxy]benzenecarboximidamide
CID 114884059

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(3-methoxypropoxy)benzenecarbothioamide?
The IUPAC name of 2-bromo-6-(3-methoxypropoxy)benzenecarbothioamide (CID 114882920) is 2-bromo-6-(3-methoxypropoxy)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-(3-methoxypropoxy)benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-(3-methoxypropoxy)benzenecarbothioamide is COCCCOc1cccc(Br)c1C(N)=S.
What is the InChIKey of 2-bromo-6-(3-methoxypropoxy)benzenecarbothioamide?
The InChIKey is SACQVUAAQBETMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c1-14-6-3-7-15-9-5-2-4-8(12)10(9)11(13)16/h2,4-5H,3,6-7H2,1H3,(H2,13,16).
What are the key properties of 2-bromo-6-(3-methoxypropoxy)benzenecarbothioamide?
2-bromo-6-(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 2-bromo-6-(3-methoxypropoxy)benzenecarbothioamide is sourced from PubChem (CID 114882920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).