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

C15H15Br2N5S — CID 54586602

IUPAC1-(diaminomethylidene)-2-[4-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(SCc2cc(Br)cc(Br)c2)cc1
InChIInChI=1S/C15H15Br2N5S/c16-10-5-9(6-11(17)7-10)8-23-13-3-1-12(2-4-13)21-15(20)22-14(18)19/h1-7H,8H2,(H6,18,19,20,21,22)
InChIKeyDMHMMUHLNLXNBZ-UHFFFAOYSA-N
MW457.20 g/mol
LogP3.72
Rot. Bonds4

About 1-(diaminomethylidene)-2-[4-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine

1-(diaminomethylidene)-2-[4-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine (PubChem CID 54586602) has the molecular formula C15H15Br2N5S and a molecular weight of 457.20 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[4-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[4-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine
PubChem CID54586602
Molecular FormulaC15H15Br2N5S
Molecular Weight457.20 g/mol
Exact Mass454.94
IUPAC Name1-(diaminomethylidene)-2-[4-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(SCc2cc(Br)cc(Br)c2)cc1
InChIInChI=1S/C15H15Br2N5S/c16-10-5-9(6-11(17)7-10)8-23-13-3-1-12(2-4-13)21-15(20)22-14(18)19/h1-7H,8H2,(H6,18,19,20,21,22)
InChIKeyDMHMMUHLNLXNBZ-UHFFFAOYSA-N
XLogP3.72
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.20
LogP ≤ 53.72
H-Bond Donors ≤ 53
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 1-(diaminomethylidene)-2-[4-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[4-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine (CID 54586602) is 1-(diaminomethylidene)-2-[4-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[4-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[4-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine is NC(N)=N/C(N)=N/c1ccc(SCc2cc(Br)cc(Br)c2)cc1.
What is the InChIKey of 1-(diaminomethylidene)-2-[4-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine?
The InChIKey is DMHMMUHLNLXNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br2N5S/c16-10-5-9(6-11(17)7-10)8-23-13-3-1-12(2-4-13)21-15(20)22-14(18)19/h1-7H,8H2,(H6,18,19,20,21,22).
What are the key properties of 1-(diaminomethylidene)-2-[4-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine?
1-(diaminomethylidene)-2-[4-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine has a molecular weight of 457.20 g/mol, XLogP of 3.72, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[4-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine is sourced from PubChem (CID 54586602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).