2-[3-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine

C14H13Br2N3S — CID 54584670

IUPAC2-[3-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine
SMILESNC(N)=Nc1cccc(SCc2cc(Br)cc(Br)c2)c1
InChIInChI=1S/C14H13Br2N3S/c15-10-4-9(5-11(16)6-10)8-20-13-3-1-2-12(7-13)19-14(17)18/h1-7H,8H2,(H4,17,18,19)
InChIKeyUUGXNUUNPUVLGL-UHFFFAOYSA-N
MW415.15 g/mol
LogP4.41
Rot. Bonds4

About 2-[3-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine

2-[3-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine (PubChem CID 54584670) has the molecular formula C14H13Br2N3S and a molecular weight of 415.15 g/mol. Its IUPAC name is 2-[3-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine.

Molecular Properties

Compound Name2-[3-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine
PubChem CID54584670
Molecular FormulaC14H13Br2N3S
Molecular Weight415.15 g/mol
Exact Mass412.92
IUPAC Name2-[3-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine
SMILESNC(N)=Nc1cccc(SCc2cc(Br)cc(Br)c2)c1
InChIInChI=1S/C14H13Br2N3S/c15-10-4-9(5-11(16)6-10)8-20-13-3-1-2-12(7-13)19-14(17)18/h1-7H,8H2,(H4,17,18,19)
InChIKeyUUGXNUUNPUVLGL-UHFFFAOYSA-N
XLogP4.41
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.15
LogP ≤ 54.41
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

1-(Diaminomethylidene)-2-[3-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine;hydrochloride
CID 54580738
1-[2-[(3,5-Dibromophenyl)methylsulfanyl]phenyl]guanidine
CID 54580737
1-[4-[(3,5-Dibromophenyl)methylsulfanyl]phenyl]guanidine
CID 54581740
2-[(3,5-Dibromophenyl)methylsulfanyl]aniline
CID 54585605
1-(Diaminomethylidene)-2-[4-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine;hydrochloride
CID 54586601
4-[(3,5-Dibromophenyl)methylsulfanyl]aniline
CID 54586603
1-(Diaminomethylidene)-2-[3-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine
CID 54580739
1-(Diaminomethylidene)-2-[4-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine
CID 54586602
3-[(5-Bromo-2-fluorophenyl)methylsulfanyl]-5-fluoroaniline
CID 64280576
3-[(3-Bromo-4-fluorophenyl)methylsulfanyl]-5-fluoroaniline
CID 64284164
3-[(3-Bromophenyl)methylsulfanyl]-5-fluoroaniline
CID 64284172
3-[(5-Bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 79134119

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine?
The IUPAC name of 2-[3-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine (CID 54584670) is 2-[3-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine.
What is the SMILES notation for 2-[3-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine?
The canonical SMILES for 2-[3-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine is NC(N)=Nc1cccc(SCc2cc(Br)cc(Br)c2)c1.
What is the InChIKey of 2-[3-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine?
The InChIKey is UUGXNUUNPUVLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2N3S/c15-10-4-9(5-11(16)6-10)8-20-13-3-1-2-12(7-13)19-14(17)18/h1-7H,8H2,(H4,17,18,19).
What are the key properties of 2-[3-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine?
2-[3-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine has a molecular weight of 415.15 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine is sourced from PubChem (CID 54584670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).