3-(5-bromo-2-methoxy-N-methylanilino)propane-1-thiol

C11H16BrNOS — CID 115224713

IUPAC3-(5-bromo-2-methoxy-N-methylanilino)propane-1-thiol
SMILESCOc1ccc(Br)cc1N(C)CCCS
InChIInChI=1S/C11H16BrNOS/c1-13(6-3-7-15)10-8-9(12)4-5-11(10)14-2/h4-5,8,15H,3,6-7H2,1-2H3
InChIKeySBRPOKMMIYUQEX-UHFFFAOYSA-N
MW290.23 g/mol
LogP3.21
Rot. Bonds5

About 3-(5-bromo-2-methoxy-N-methylanilino)propane-1-thiol

3-(5-bromo-2-methoxy-N-methylanilino)propane-1-thiol (PubChem CID 115224713) has the molecular formula C11H16BrNOS and a molecular weight of 290.23 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxy-N-methylanilino)propane-1-thiol.

Molecular Properties

Compound Name3-(5-bromo-2-methoxy-N-methylanilino)propane-1-thiol
PubChem CID115224713
Molecular FormulaC11H16BrNOS
Molecular Weight290.23 g/mol
Exact Mass289.01
IUPAC Name3-(5-bromo-2-methoxy-N-methylanilino)propane-1-thiol
SMILESCOc1ccc(Br)cc1N(C)CCCS
InChIInChI=1S/C11H16BrNOS/c1-13(6-3-7-15)10-8-9(12)4-5-11(10)14-2/h4-5,8,15H,3,6-7H2,1-2H3
InChIKeySBRPOKMMIYUQEX-UHFFFAOYSA-N
XLogP3.21
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(5-bromo-2-methoxy-N-methylanilino)butanoic acid
CID 115218519
N-(5-bromo-2-methoxyphenyl)-N-methyl-3-sulfanylpropanamide
CID 115167730
5-bromo-2-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 115257749
3-(5-bromo-2-methoxy-N-methylanilino)-2,2-dimethylpropan-1-ol
CID 115135209
N-(5-bromo-2-methoxyphenyl)-N-methylcarbamoyl bromide
CID 115193399
4-bromo-2-[3-(dimethylamino)propyl-methylamino]benzaldehyde
CID 63695237
3-(3-chloro-4-methoxy-N-methylanilino)propane-1-thiol
CID 115224695
5-bromo-2-methoxy-N-methyl-N-(piperazin-1-ylmethyl)aniline
CID 115229876
2-amino-N-(5-bromo-2-methoxyphenyl)-N-methylacetamide
CID 82502070
4-(5-bromo-2-methoxy-N-methylanilino)-3,3-dimethylbutanoic acid
CID 115220273
N-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-N-methylbutanamide
CID 115186443
4-(5-bromo-2-methoxy-N-methylanilino)-3-oxobutanenitrile
CID 117038319

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxy-N-methylanilino)propane-1-thiol?
The IUPAC name of 3-(5-bromo-2-methoxy-N-methylanilino)propane-1-thiol (CID 115224713) is 3-(5-bromo-2-methoxy-N-methylanilino)propane-1-thiol.
What is the SMILES notation for 3-(5-bromo-2-methoxy-N-methylanilino)propane-1-thiol?
The canonical SMILES for 3-(5-bromo-2-methoxy-N-methylanilino)propane-1-thiol is COc1ccc(Br)cc1N(C)CCCS.
What is the InChIKey of 3-(5-bromo-2-methoxy-N-methylanilino)propane-1-thiol?
The InChIKey is SBRPOKMMIYUQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNOS/c1-13(6-3-7-15)10-8-9(12)4-5-11(10)14-2/h4-5,8,15H,3,6-7H2,1-2H3.
What are the key properties of 3-(5-bromo-2-methoxy-N-methylanilino)propane-1-thiol?
3-(5-bromo-2-methoxy-N-methylanilino)propane-1-thiol has a molecular weight of 290.23 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxy-N-methylanilino)propane-1-thiol is sourced from PubChem (CID 115224713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).