1-[(4-bromothiophen-2-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine

C15H18BrN3OS — CID 111181495

IUPAC1-[(4-bromothiophen-2-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(OC)cc1)NCc1cc(Br)cs1
InChIInChI=1S/C15H18BrN3OS/c1-17-15(19-9-14-7-12(16)10-21-14)18-8-11-3-5-13(20-2)6-4-11/h3-7,10H,8-9H2,1-2H3,(H2,17,18,19)
InChIKeyUYCJILUXJCTZOI-UHFFFAOYSA-N
MW368.30 g/mol
LogP3.38
Rot. Bonds5

About 1-[(4-bromothiophen-2-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine

1-[(4-bromothiophen-2-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111181495) has the molecular formula C15H18BrN3OS and a molecular weight of 368.30 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
PubChem CID111181495
Molecular FormulaC15H18BrN3OS
Molecular Weight368.30 g/mol
Exact Mass367.04
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(OC)cc1)NCc1cc(Br)cs1
InChIInChI=1S/C15H18BrN3OS/c1-17-15(19-9-14-7-12(16)10-21-14)18-8-11-3-5-13(20-2)6-4-11/h3-7,10H,8-9H2,1-2H3,(H2,17,18,19)
InChIKeyUYCJILUXJCTZOI-UHFFFAOYSA-N
XLogP3.38
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 53.38
H-Bond Donors ≤ 52
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-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111941325
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111181367
4-[[[N-[(4-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111872798
1-[(4-bromothiophen-2-yl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide
CID 119151262
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111177914
1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111683229
1-[[4-(methoxymethyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183623
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111181857
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111182045
1-[(4-bromophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875730
1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474037
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111964344

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine (CID 111181495) is 1-[(4-bromothiophen-2-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine is C/N=C(/NCc1ccc(OC)cc1)NCc1cc(Br)cs1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is UYCJILUXJCTZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3OS/c1-17-15(19-9-14-7-12(16)10-21-14)18-8-11-3-5-13(20-2)6-4-11/h3-7,10H,8-9H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine?
1-[(4-bromothiophen-2-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 368.30 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111181495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).