2-[3-(diaminomethylideneamino)sulfonylpropylsulfonyl]guanidine

C5H14N6O4S2 — CID 88862947

IUPAC2-[3-(diaminomethylideneamino)sulfonylpropylsulfonyl]guanidine
SMILESNC(N)=NS(=O)(=O)CCCS(=O)(=O)N=C(N)N
InChIInChI=1S/C5H14N6O4S2/c6-4(7)10-16(12,13)2-1-3-17(14,15)11-5(8)9/h1-3H2,(H4,6,7,10)(H4,8,9,11)
InChIKeyCLPGDOUCDARQOS-UHFFFAOYSA-N
MW286.34 g/mol
LogP-3.42
Rot. Bonds6

About 2-[3-(diaminomethylideneamino)sulfonylpropylsulfonyl]guanidine

2-[3-(diaminomethylideneamino)sulfonylpropylsulfonyl]guanidine (PubChem CID 88862947) has the molecular formula C5H14N6O4S2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 2-[3-(diaminomethylideneamino)sulfonylpropylsulfonyl]guanidine.

Molecular Properties

Compound Name2-[3-(diaminomethylideneamino)sulfonylpropylsulfonyl]guanidine
PubChem CID88862947
Molecular FormulaC5H14N6O4S2
Molecular Weight286.34 g/mol
Exact Mass286.05
IUPAC Name2-[3-(diaminomethylideneamino)sulfonylpropylsulfonyl]guanidine
SMILESNC(N)=NS(=O)(=O)CCCS(=O)(=O)N=C(N)N
InChIInChI=1S/C5H14N6O4S2/c6-4(7)10-16(12,13)2-1-3-17(14,15)11-5(8)9/h1-3H2,(H4,6,7,10)(H4,8,9,11)
InChIKeyCLPGDOUCDARQOS-UHFFFAOYSA-N
XLogP-3.42
TPSA197.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 5-3.42
H-Bond Donors ≤ 54
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-[3-(diaminomethylideneamino)sulfonylpropylsulfonyl]guanidine?
The IUPAC name of 2-[3-(diaminomethylideneamino)sulfonylpropylsulfonyl]guanidine (CID 88862947) is 2-[3-(diaminomethylideneamino)sulfonylpropylsulfonyl]guanidine.
What is the SMILES notation for 2-[3-(diaminomethylideneamino)sulfonylpropylsulfonyl]guanidine?
The canonical SMILES for 2-[3-(diaminomethylideneamino)sulfonylpropylsulfonyl]guanidine is NC(N)=NS(=O)(=O)CCCS(=O)(=O)N=C(N)N.
What is the InChIKey of 2-[3-(diaminomethylideneamino)sulfonylpropylsulfonyl]guanidine?
The InChIKey is CLPGDOUCDARQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14N6O4S2/c6-4(7)10-16(12,13)2-1-3-17(14,15)11-5(8)9/h1-3H2,(H4,6,7,10)(H4,8,9,11).
What are the key properties of 2-[3-(diaminomethylideneamino)sulfonylpropylsulfonyl]guanidine?
2-[3-(diaminomethylideneamino)sulfonylpropylsulfonyl]guanidine has a molecular weight of 286.34 g/mol, XLogP of -3.42, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diaminomethylideneamino)sulfonylpropylsulfonyl]guanidine is sourced from PubChem (CID 88862947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).