3-[(5-bromo-2-methylphenyl)methylamino]propane-1-thiol

C11H16BrNS — CID 115224928

IUPAC3-[(5-bromo-2-methylphenyl)methylamino]propane-1-thiol
SMILESCc1ccc(Br)cc1CNCCCS
InChIInChI=1S/C11H16BrNS/c1-9-3-4-11(12)7-10(9)8-13-5-2-6-14/h3-4,7,13-14H,2,5-6,8H2,1H3
InChIKeyCDGCBWONBQCJBJ-UHFFFAOYSA-N
MW274.23 g/mol
LogP3.17
Rot. Bonds5

About 3-[(5-bromo-2-methylphenyl)methylamino]propane-1-thiol

3-[(5-bromo-2-methylphenyl)methylamino]propane-1-thiol (PubChem CID 115224928) has the molecular formula C11H16BrNS and a molecular weight of 274.23 g/mol. Its IUPAC name is 3-[(5-bromo-2-methylphenyl)methylamino]propane-1-thiol.

Molecular Properties

Compound Name3-[(5-bromo-2-methylphenyl)methylamino]propane-1-thiol
PubChem CID115224928
Molecular FormulaC11H16BrNS
Molecular Weight274.23 g/mol
Exact Mass273.02
IUPAC Name3-[(5-bromo-2-methylphenyl)methylamino]propane-1-thiol
SMILESCc1ccc(Br)cc1CNCCCS
InChIInChI=1S/C11H16BrNS/c1-9-3-4-11(12)7-10(9)8-13-5-2-6-14/h3-4,7,13-14H,2,5-6,8H2,1H3
InChIKeyCDGCBWONBQCJBJ-UHFFFAOYSA-N
XLogP3.17
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine
CID 65307998
1-(5-bromo-2-methylphenyl)-N-(methylsulfanylmethyl)methanamine
CID 91249682
N-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 113406182
N'-[(2,5-dibromophenyl)methyl]-N-methylpropane-1,3-diamine
CID 114369384
N-[(4-bromo-2-methylphenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 115694878
N'-[2-(5-bromo-2-methylphenyl)ethyl]-N-methylbutane-1,4-diamine
CID 115202149
N-[(5-bromo-2-methylphenyl)methyl]-2-ethyl-N'-methylpropane-1,3-diamine
CID 115255028
N-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-2-ylethanamine
CID 115210337
1-(5-bromo-2-methylphenyl)-N-(piperazin-1-ylmethyl)methanamine
CID 115230024
4-[[(5-bromo-2-methylphenyl)methylamino]methyl]benzoic acid
CID 115221859
N-[(2,5-dimethylphenyl)methyl]-6-iodohexan-1-amine
CID 107844719
1-(4-bromophenyl)-N-[(2,5-dimethylphenyl)methyl]methanamine
CID 54957738

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methylphenyl)methylamino]propane-1-thiol?
The IUPAC name of 3-[(5-bromo-2-methylphenyl)methylamino]propane-1-thiol (CID 115224928) is 3-[(5-bromo-2-methylphenyl)methylamino]propane-1-thiol.
What is the SMILES notation for 3-[(5-bromo-2-methylphenyl)methylamino]propane-1-thiol?
The canonical SMILES for 3-[(5-bromo-2-methylphenyl)methylamino]propane-1-thiol is Cc1ccc(Br)cc1CNCCCS.
What is the InChIKey of 3-[(5-bromo-2-methylphenyl)methylamino]propane-1-thiol?
The InChIKey is CDGCBWONBQCJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNS/c1-9-3-4-11(12)7-10(9)8-13-5-2-6-14/h3-4,7,13-14H,2,5-6,8H2,1H3.
What are the key properties of 3-[(5-bromo-2-methylphenyl)methylamino]propane-1-thiol?
3-[(5-bromo-2-methylphenyl)methylamino]propane-1-thiol has a molecular weight of 274.23 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methylphenyl)methylamino]propane-1-thiol is sourced from PubChem (CID 115224928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).