3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propane-1-thiol

C12H18BrNOS — CID 116908934

IUPAC3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propane-1-thiol
SMILESCOc1ccc(C(CCS)N(C)C)cc1Br
InChIInChI=1S/C12H18BrNOS/c1-14(2)11(6-7-16)9-4-5-12(15-3)10(13)8-9/h4-5,8,11,16H,6-7H2,1-3H3
InChIKeyJPOLTYOOICSEGS-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.38
Rot. Bonds5

About 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propane-1-thiol

3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propane-1-thiol (PubChem CID 116908934) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propane-1-thiol.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propane-1-thiol
PubChem CID116908934
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC Name3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propane-1-thiol
SMILESCOc1ccc(C(CCS)N(C)C)cc1Br
InChIInChI=1S/C12H18BrNOS/c1-14(2)11(6-7-16)9-4-5-12(15-3)10(13)8-9/h4-5,8,11,16H,6-7H2,1-3H3
InChIKeyJPOLTYOOICSEGS-UHFFFAOYSA-N
XLogP3.38
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propane-1-thiol 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

3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propan-1-ol
CID 83926098
1-(3-bromo-4-methoxyphenyl)-3-sulfanylpropan-1-ol
CID 116830964
methyl 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propanoate
CID 116910189
1-(3-bromo-4-methoxyphenyl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 116904801
1-(3-bromo-4-methoxyphenyl)-N-methyl-N-propan-2-ylethane-1,2-diamine
CID 54905229
1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43769891
1-(3-bromo-4-methoxyphenyl)-N-methyl-N-pentan-3-ylethane-1,2-diamine
CID 54904858
(1R)-1-(3-bromo-4-methoxyphenyl)propan-1-amine
CID 28881228
1-(3-bromo-4-methoxyphenyl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 82307677
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3,3-dimethylbutan-2-amine
CID 104827887
2-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 43792404
(1R)-1-(3-bromo-4-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171205900

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propane-1-thiol?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propane-1-thiol (CID 116908934) is 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propane-1-thiol.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propane-1-thiol?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propane-1-thiol is COc1ccc(C(CCS)N(C)C)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propane-1-thiol?
The InChIKey is JPOLTYOOICSEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNOS/c1-14(2)11(6-7-16)9-4-5-12(15-3)10(13)8-9/h4-5,8,11,16H,6-7H2,1-3H3.
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propane-1-thiol?
3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propane-1-thiol has a molecular weight of 304.25 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propane-1-thiol is sourced from PubChem (CID 116908934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).