1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine

C15H18BrN3OS — CID 111941131

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccsc1)NCc1ccc(OC)c(Br)c1
InChIInChI=1S/C15H18BrN3OS/c1-17-15(19-9-12-5-6-21-10-12)18-8-11-3-4-14(20-2)13(16)7-11/h3-7,10H,8-9H2,1-2H3,(H2,17,18,19)
InChIKeyNCAXONSJFNJXJU-UHFFFAOYSA-N
MW368.30 g/mol
LogP3.38
Rot. Bonds5

About 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine

1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine (PubChem CID 111941131) has the molecular formula C15H18BrN3OS and a molecular weight of 368.30 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
PubChem CID111941131
Molecular FormulaC15H18BrN3OS
Molecular Weight368.30 g/mol
Exact Mass367.04
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccsc1)NCc1ccc(OC)c(Br)c1
InChIInChI=1S/C15H18BrN3OS/c1-17-15(19-9-12-5-6-21-10-12)18-8-11-3-4-14(20-2)13(16)7-11/h3-7,10H,8-9H2,1-2H3,(H2,17,18,19)
InChIKeyNCAXONSJFNJXJU-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-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940466
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180420
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111939285
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111181367
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111126552
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216456
1-[(3-bromo-4-methoxyphenyl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110966139
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111346312
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111170919
1-[(3-bromo-4-methoxyphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975390
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969849
1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111941325

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine (CID 111941131) is 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine is C/N=C(\NCc1ccsc1)NCc1ccc(OC)c(Br)c1.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The InChIKey is NCAXONSJFNJXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3OS/c1-17-15(19-9-12-5-6-21-10-12)18-8-11-3-4-14(20-2)13(16)7-11/h3-7,10H,8-9H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine 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-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111941131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).