2-[4-(4-aminophenyl)sulfanylphenyl]guanidine;dihydrochloride

C13H16Cl2N4S — CID 44549236

IUPAC2-[4-(4-aminophenyl)sulfanylphenyl]guanidine;dihydrochloride
SMILESCl.Cl.NC(N)=Nc1ccc(Sc2ccc(N)cc2)cc1
InChIInChI=1S/C13H14N4S.2ClH/c14-9-1-5-11(6-2-9)18-12-7-3-10(4-8-12)17-13(15)16;;/h1-8H,14H2,(H4,15,16,17);2*1H
InChIKeyVOSFMUUNAMSEMS-UHFFFAOYSA-N
MW331.27 g/mol
LogP3.17
Rot. Bonds3

About 2-[4-(4-aminophenyl)sulfanylphenyl]guanidine;dihydrochloride

2-[4-(4-aminophenyl)sulfanylphenyl]guanidine;dihydrochloride (PubChem CID 44549236) has the molecular formula C13H16Cl2N4S and a molecular weight of 331.27 g/mol. Its IUPAC name is 2-[4-(4-aminophenyl)sulfanylphenyl]guanidine;dihydrochloride.

Molecular Properties

Compound Name2-[4-(4-aminophenyl)sulfanylphenyl]guanidine;dihydrochloride
PubChem CID44549236
Molecular FormulaC13H16Cl2N4S
Molecular Weight331.27 g/mol
Exact Mass330.05
IUPAC Name2-[4-(4-aminophenyl)sulfanylphenyl]guanidine;dihydrochloride
SMILESCl.Cl.NC(N)=Nc1ccc(Sc2ccc(N)cc2)cc1
InChIInChI=1S/C13H14N4S.2ClH/c14-9-1-5-11(6-2-9)18-12-7-3-10(4-8-12)17-13(15)16;;/h1-8H,14H2,(H4,15,16,17);2*1H
InChIKeyVOSFMUUNAMSEMS-UHFFFAOYSA-N
XLogP3.17
TPSA90.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-aminophenyl)sulfanylphenyl]guanidine;dihydrochloride?
The IUPAC name of 2-[4-(4-aminophenyl)sulfanylphenyl]guanidine;dihydrochloride (CID 44549236) is 2-[4-(4-aminophenyl)sulfanylphenyl]guanidine;dihydrochloride.
What is the SMILES notation for 2-[4-(4-aminophenyl)sulfanylphenyl]guanidine;dihydrochloride?
The canonical SMILES for 2-[4-(4-aminophenyl)sulfanylphenyl]guanidine;dihydrochloride is Cl.Cl.NC(N)=Nc1ccc(Sc2ccc(N)cc2)cc1.
What is the InChIKey of 2-[4-(4-aminophenyl)sulfanylphenyl]guanidine;dihydrochloride?
The InChIKey is VOSFMUUNAMSEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S.2ClH/c14-9-1-5-11(6-2-9)18-12-7-3-10(4-8-12)17-13(15)16;;/h1-8H,14H2,(H4,15,16,17);2*1H.
What are the key properties of 2-[4-(4-aminophenyl)sulfanylphenyl]guanidine;dihydrochloride?
2-[4-(4-aminophenyl)sulfanylphenyl]guanidine;dihydrochloride has a molecular weight of 331.27 g/mol, XLogP of 3.17, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aminophenyl)sulfanylphenyl]guanidine;dihydrochloride is sourced from PubChem (CID 44549236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).