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

C15H16Br2ClN5S — CID 54580738

IUPAC1-(diaminomethylidene)-2-[3-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine;hydrochloride
SMILESCl.NC(N)=N/C(N)=N/c1cccc(SCc2cc(Br)cc(Br)c2)c1
InChIInChI=1S/C15H15Br2N5S.ClH/c16-10-4-9(5-11(17)6-10)8-23-13-3-1-2-12(7-13)21-15(20)22-14(18)19;/h1-7H,8H2,(H6,18,19,20,21,22);1H
InChIKeyUWQRSANAWIBCBH-UHFFFAOYSA-N
MW493.66 g/mol
LogP4.15
Rot. Bonds4

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

1-(diaminomethylidene)-2-[3-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine;hydrochloride (PubChem CID 54580738) has the molecular formula C15H16Br2ClN5S and a molecular weight of 493.66 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[3-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine;hydrochloride.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[3-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine;hydrochloride
PubChem CID54580738
Molecular FormulaC15H16Br2ClN5S
Molecular Weight493.66 g/mol
Exact Mass490.92
IUPAC Name1-(diaminomethylidene)-2-[3-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine;hydrochloride
SMILESCl.NC(N)=N/C(N)=N/c1cccc(SCc2cc(Br)cc(Br)c2)c1
InChIInChI=1S/C15H15Br2N5S.ClH/c16-10-4-9(5-11(17)6-10)8-23-13-3-1-2-12(7-13)21-15(20)22-14(18)19;/h1-7H,8H2,(H6,18,19,20,21,22);1H
InChIKeyUWQRSANAWIBCBH-UHFFFAOYSA-N
XLogP4.15
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.66
LogP ≤ 54.15
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-[3-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine;hydrochloride?
The IUPAC name of 1-(diaminomethylidene)-2-[3-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine;hydrochloride (CID 54580738) is 1-(diaminomethylidene)-2-[3-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine;hydrochloride.
What is the SMILES notation for 1-(diaminomethylidene)-2-[3-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine;hydrochloride?
The canonical SMILES for 1-(diaminomethylidene)-2-[3-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine;hydrochloride is Cl.NC(N)=N/C(N)=N/c1cccc(SCc2cc(Br)cc(Br)c2)c1.
What is the InChIKey of 1-(diaminomethylidene)-2-[3-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine;hydrochloride?
The InChIKey is UWQRSANAWIBCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br2N5S.ClH/c16-10-4-9(5-11(17)6-10)8-23-13-3-1-2-12(7-13)21-15(20)22-14(18)19;/h1-7H,8H2,(H6,18,19,20,21,22);1H.
What are the key properties of 1-(diaminomethylidene)-2-[3-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine;hydrochloride?
1-(diaminomethylidene)-2-[3-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine;hydrochloride has a molecular weight of 493.66 g/mol, XLogP of 4.15, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[3-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine;hydrochloride is sourced from PubChem (CID 54580738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).