1-[(3-bromophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine

C15H18BrN3S — CID 111883471

IUPAC1-[(3-bromophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1cccc(Br)c1)NCc1sccc1C
InChIInChI=1S/C15H18BrN3S/c1-11-6-7-20-14(11)10-19-15(17-2)18-9-12-4-3-5-13(16)8-12/h3-8H,9-10H2,1-2H3,(H2,17,18,19)
InChIKeyWPONRLZGQLWUFW-UHFFFAOYSA-N
MW352.30 g/mol
LogP3.68
Rot. Bonds4

About 1-[(3-bromophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine

1-[(3-bromophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111883471) has the molecular formula C15H18BrN3S and a molecular weight of 352.30 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
PubChem CID111883471
Molecular FormulaC15H18BrN3S
Molecular Weight352.30 g/mol
Exact Mass351.04
IUPAC Name1-[(3-bromophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1cccc(Br)c1)NCc1sccc1C
InChIInChI=1S/C15H18BrN3S/c1-11-6-7-20-14(11)10-19-15(17-2)18-9-12-4-3-5-13(16)8-12/h3-8H,9-10H2,1-2H3,(H2,17,18,19)
InChIKeyWPONRLZGQLWUFW-UHFFFAOYSA-N
XLogP3.68
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-methyl-1-[(4-methylphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111245281
N-ethyl-3-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111892602
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111892342
3-methyl-N-[3-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111893061
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893619
1-[(3-bromophenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232658
1-[(3-bromophenyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111883453
N-benzyl-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide
CID 111892353
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893577
1-[(3-bromophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981617
1-[(4-cyanophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893167
1-[(3-bromophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134372

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-[(3-bromophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine (CID 111883471) is 1-[(3-bromophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine is C/N=C(/NCc1cccc(Br)c1)NCc1sccc1C.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is WPONRLZGQLWUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3S/c1-11-6-7-20-14(11)10-19-15(17-2)18-9-12-4-3-5-13(16)8-12/h3-8H,9-10H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[(3-bromophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
1-[(3-bromophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 352.30 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111883471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).