2-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]guanidine;dihydrochloride

C16H20Cl2N6S — CID 44549119

IUPAC2-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]guanidine;dihydrochloride
SMILESCl.Cl.NC(N)=Nc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1
InChIInChI=1S/C16H18N6S.2ClH/c17-15(18)21-11-1-5-13(6-2-11)23-14-7-3-12(4-8-14)22-16-19-9-10-20-16;;/h1-8H,9-10H2,(H4,17,18,21)(H2,19,20,22);2*1H
InChIKeyGINBQXVTDOHRNX-UHFFFAOYSA-N
MW399.35 g/mol
LogP2.96
Rot. Bonds4

About 2-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]guanidine;dihydrochloride

2-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]guanidine;dihydrochloride (PubChem CID 44549119) has the molecular formula C16H20Cl2N6S and a molecular weight of 399.35 g/mol. Its IUPAC name is 2-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]guanidine;dihydrochloride.

Molecular Properties

Compound Name2-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]guanidine;dihydrochloride
PubChem CID44549119
Molecular FormulaC16H20Cl2N6S
Molecular Weight399.35 g/mol
Exact Mass398.08
IUPAC Name2-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]guanidine;dihydrochloride
SMILESCl.Cl.NC(N)=Nc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1
InChIInChI=1S/C16H18N6S.2ClH/c17-15(18)21-11-1-5-13(6-2-11)23-14-7-3-12(4-8-14)22-16-19-9-10-20-16;;/h1-8H,9-10H2,(H4,17,18,21)(H2,19,20,22);2*1H
InChIKeyGINBQXVTDOHRNX-UHFFFAOYSA-N
XLogP2.96
TPSA100.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]guanidine;dihydrochloride?
The IUPAC name of 2-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]guanidine;dihydrochloride (CID 44549119) is 2-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]guanidine;dihydrochloride.
What is the SMILES notation for 2-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]guanidine;dihydrochloride?
The canonical SMILES for 2-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]guanidine;dihydrochloride is Cl.Cl.NC(N)=Nc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1.
What is the InChIKey of 2-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]guanidine;dihydrochloride?
The InChIKey is GINBQXVTDOHRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6S.2ClH/c17-15(18)21-11-1-5-13(6-2-11)23-14-7-3-12(4-8-14)22-16-19-9-10-20-16;;/h1-8H,9-10H2,(H4,17,18,21)(H2,19,20,22);2*1H.
What are the key properties of 2-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]guanidine;dihydrochloride?
2-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]guanidine;dihydrochloride has a molecular weight of 399.35 g/mol, XLogP of 2.96, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]guanidine;dihydrochloride is sourced from PubChem (CID 44549119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).