N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride

C16H19BrClN5OS — CID 17056325

IUPACN-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCc1cc(-c2ccc(CNCCSc3nnnn3C)o2)ccc1Br.Cl
InChIInChI=1S/C16H18BrN5OS.ClH/c1-11-9-12(3-5-14(11)17)15-6-4-13(23-15)10-18-7-8-24-16-19-20-21-22(16)2;/h3-6,9,18H,7-8,10H2,1-2H3;1H
InChIKeyFZKWDGZXQYCUSJ-UHFFFAOYSA-N
MW444.79 g/mol
LogP3.84
Rot. Bonds7

About N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride

N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride (PubChem CID 17056325) has the molecular formula C16H19BrClN5OS and a molecular weight of 444.79 g/mol. Its IUPAC name is N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
PubChem CID17056325
Molecular FormulaC16H19BrClN5OS
Molecular Weight444.79 g/mol
Exact Mass443.02
IUPAC NameN-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCc1cc(-c2ccc(CNCCSc3nnnn3C)o2)ccc1Br.Cl
InChIInChI=1S/C16H18BrN5OS.ClH/c1-11-9-12(3-5-14(11)17)15-6-4-13(23-15)10-18-7-8-24-16-19-20-21-22(16)2;/h3-6,9,18H,7-8,10H2,1-2H3;1H
InChIKeyFZKWDGZXQYCUSJ-UHFFFAOYSA-N
XLogP3.84
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.79
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17056384
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17056385
dimethyl 5-[5-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate
CID 4724920
N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17056498
N-[(5-phenylfuran-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17060084
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17056331
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]hexan-1-amine
CID 17056314
N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 17213098
(1S)-1-[4-[5-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]furan-2-yl]phenyl]ethanol
CID 8639555
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17123316
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-methylpropan-1-amine
CID 17056318
N-[(4-fluorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17291661

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The IUPAC name of N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride (CID 17056325) is N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride.
What is the SMILES notation for N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The canonical SMILES for N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride is Cc1cc(-c2ccc(CNCCSc3nnnn3C)o2)ccc1Br.Cl.
What is the InChIKey of N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The InChIKey is FZKWDGZXQYCUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5OS.ClH/c1-11-9-12(3-5-14(11)17)15-6-4-13(23-15)10-18-7-8-24-16-19-20-21-22(16)2;/h3-6,9,18H,7-8,10H2,1-2H3;1H.
What are the key properties of N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride has a molecular weight of 444.79 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride is sourced from PubChem (CID 17056325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).