1-[(5-bromothiophen-2-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine

C16H20BrN3OS — CID 109409676

IUPAC1-[(5-bromothiophen-2-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
SMILESC/N=C(\NCc1ccc(Br)s1)NCC(CO)c1ccccc1
InChIInChI=1S/C16H20BrN3OS/c1-18-16(20-10-14-7-8-15(17)22-14)19-9-13(11-21)12-5-3-2-4-6-12/h2-8,13,21H,9-11H2,1H3,(H2,18,19,20)
InChIKeySNRNSJQQFCEBMU-UHFFFAOYSA-N
MW382.33 g/mol
LogP2.95
Rot. Bonds6

About 1-[(5-bromothiophen-2-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine

1-[(5-bromothiophen-2-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine (PubChem CID 109409676) has the molecular formula C16H20BrN3OS and a molecular weight of 382.33 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
PubChem CID109409676
Molecular FormulaC16H20BrN3OS
Molecular Weight382.33 g/mol
Exact Mass381.05
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
SMILESC/N=C(\NCc1ccc(Br)s1)NCC(CO)c1ccccc1
InChIInChI=1S/C16H20BrN3OS/c1-18-16(20-10-14-7-8-15(17)22-14)19-9-13(11-21)12-5-3-2-4-6-12/h2-8,13,21H,9-11H2,1H3,(H2,18,19,20)
InChIKeySNRNSJQQFCEBMU-UHFFFAOYSA-N
XLogP2.95
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 109409252
1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109410888
1-(2-ethylsulfonylethyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109407705
1-[(3-fluorophenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409179
1-(3-hydroxy-2-phenylpropyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 109409108
1-(2,3-diphenylpropyl)-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 109389816
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 109409747
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109408120
1-(3-fluoropropyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109407562
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109410513
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109410512
1-[3-[di(propan-2-yl)amino]propyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109409597

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine (CID 109409676) is 1-[(5-bromothiophen-2-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine is C/N=C(\NCc1ccc(Br)s1)NCC(CO)c1ccccc1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
The InChIKey is SNRNSJQQFCEBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3OS/c1-18-16(20-10-14-7-8-15(17)22-14)19-9-13(11-21)12-5-3-2-4-6-12/h2-8,13,21H,9-11H2,1H3,(H2,18,19,20).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
1-[(5-bromothiophen-2-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine has a molecular weight of 382.33 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine is sourced from PubChem (CID 109409676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).