2-[4-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine

C14H13Br2N3S — CID 54581740

IUPAC2-[4-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine
SMILESNC(N)=Nc1ccc(SCc2cc(Br)cc(Br)c2)cc1
InChIInChI=1S/C14H13Br2N3S/c15-10-5-9(6-11(16)7-10)8-20-13-3-1-12(2-4-13)19-14(17)18/h1-7H,8H2,(H4,17,18,19)
InChIKeyAJQYAGKBVSKCQD-UHFFFAOYSA-N
MW415.15 g/mol
LogP4.41
Rot. Bonds4

About 2-[4-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine

2-[4-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine (PubChem CID 54581740) has the molecular formula C14H13Br2N3S and a molecular weight of 415.15 g/mol. Its IUPAC name is 2-[4-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine.

Molecular Properties

Compound Name2-[4-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine
PubChem CID54581740
Molecular FormulaC14H13Br2N3S
Molecular Weight415.15 g/mol
Exact Mass412.92
IUPAC Name2-[4-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine
SMILESNC(N)=Nc1ccc(SCc2cc(Br)cc(Br)c2)cc1
InChIInChI=1S/C14H13Br2N3S/c15-10-5-9(6-11(16)7-10)8-20-13-3-1-12(2-4-13)19-14(17)18/h1-7H,8H2,(H4,17,18,19)
InChIKeyAJQYAGKBVSKCQD-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine?
The IUPAC name of 2-[4-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine (CID 54581740) is 2-[4-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine.
What is the SMILES notation for 2-[4-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine?
The canonical SMILES for 2-[4-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine is NC(N)=Nc1ccc(SCc2cc(Br)cc(Br)c2)cc1.
What is the InChIKey of 2-[4-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine?
The InChIKey is AJQYAGKBVSKCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2N3S/c15-10-5-9(6-11(16)7-10)8-20-13-3-1-12(2-4-13)19-14(17)18/h1-7H,8H2,(H4,17,18,19).
What are the key properties of 2-[4-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine?
2-[4-[(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-[4-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine is sourced from PubChem (CID 54581740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).