2-[4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylphenyl]-1-(diaminomethylidene)guanidine

C16H20N10O2S — CID 30186

IUPAC2-[4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylphenyl]-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(S(=O)(=O)c2ccc(/N=C(\N)N=C(N)N)cc2)cc1
InChIInChI=1S/C16H20N10O2S/c17-13(18)25-15(21)23-9-1-5-11(6-2-9)29(27,28)12-7-3-10(4-8-12)24-16(22)26-14(19)20/h1-8H,(H6,17,18,21,23,25)(H6,19,20,22,24,26)
InChIKeyDGAIEPXQRXDOIW-UHFFFAOYSA-N
MW416.47 g/mol
LogP-1.04
Rot. Bonds4

About 2-[4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylphenyl]-1-(diaminomethylidene)guanidine

2-[4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylphenyl]-1-(diaminomethylidene)guanidine (PubChem CID 30186) has the molecular formula C16H20N10O2S and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-[4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylphenyl]-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-[4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylphenyl]-1-(diaminomethylidene)guanidine
PubChem CID30186
Molecular FormulaC16H20N10O2S
Molecular Weight416.47 g/mol
Exact Mass416.15
IUPAC Name2-[4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylphenyl]-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(S(=O)(=O)c2ccc(/N=C(\N)N=C(N)N)cc2)cc1
InChIInChI=1S/C16H20N10O2S/c17-13(18)25-15(21)23-9-1-5-11(6-2-9)29(27,28)12-7-3-10(4-8-12)24-16(22)26-14(19)20/h1-8H,(H6,17,18,21,23,25)(H6,19,20,22,24,26)
InChIKeyDGAIEPXQRXDOIW-UHFFFAOYSA-N
XLogP-1.04
TPSA239.70 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.47
LogP ≤ 5-1.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylphenyl]-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-[4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylphenyl]-1-(diaminomethylidene)guanidine (CID 30186) is 2-[4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylphenyl]-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-[4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylphenyl]-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-[4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylphenyl]-1-(diaminomethylidene)guanidine is NC(N)=N/C(N)=N/c1ccc(S(=O)(=O)c2ccc(/N=C(\N)N=C(N)N)cc2)cc1.
What is the InChIKey of 2-[4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylphenyl]-1-(diaminomethylidene)guanidine?
The InChIKey is DGAIEPXQRXDOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N10O2S/c17-13(18)25-15(21)23-9-1-5-11(6-2-9)29(27,28)12-7-3-10(4-8-12)24-16(22)26-14(19)20/h1-8H,(H6,17,18,21,23,25)(H6,19,20,22,24,26).
What are the key properties of 2-[4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylphenyl]-1-(diaminomethylidene)guanidine?
2-[4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylphenyl]-1-(diaminomethylidene)guanidine has a molecular weight of 416.47 g/mol, XLogP of -1.04, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylphenyl]-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 30186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).