1-(diaminomethylidene)-2-(3-piperidin-1-ylsulfonylphenyl)guanidine

C13H20N6O2S — CID 168602495

IUPAC1-(diaminomethylidene)-2-(3-piperidin-1-ylsulfonylphenyl)guanidine
SMILESNC(N)=N/C(N)=N/c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C13H20N6O2S/c14-12(15)18-13(16)17-10-5-4-6-11(9-10)22(20,21)19-7-2-1-3-8-19/h4-6,9H,1-3,7-8H2,(H6,14,15,16,17,18)
InChIKeyWJZHXEDWRKIKQO-UHFFFAOYSA-N
MW324.41 g/mol
LogP0.08
Rot. Bonds3

About 1-(diaminomethylidene)-2-(3-piperidin-1-ylsulfonylphenyl)guanidine

1-(diaminomethylidene)-2-(3-piperidin-1-ylsulfonylphenyl)guanidine (PubChem CID 168602495) has the molecular formula C13H20N6O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-(3-piperidin-1-ylsulfonylphenyl)guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-(3-piperidin-1-ylsulfonylphenyl)guanidine
PubChem CID168602495
Molecular FormulaC13H20N6O2S
Molecular Weight324.41 g/mol
Exact Mass324.14
IUPAC Name1-(diaminomethylidene)-2-(3-piperidin-1-ylsulfonylphenyl)guanidine
SMILESNC(N)=N/C(N)=N/c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C13H20N6O2S/c14-12(15)18-13(16)17-10-5-4-6-11(9-10)22(20,21)19-7-2-1-3-8-19/h4-6,9H,1-3,7-8H2,(H6,14,15,16,17,18)
InChIKeyWJZHXEDWRKIKQO-UHFFFAOYSA-N
XLogP0.08
TPSA140.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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3-(3-pyrrolidin-1-ylsulfonylphenyl)phenol
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[3-(azepan-1-ylsulfonyl)phenyl]-cyclopropylmethanone
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2-amino-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-(3-piperidin-1-ylsulfonylphenyl)guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-(3-piperidin-1-ylsulfonylphenyl)guanidine (CID 168602495) is 1-(diaminomethylidene)-2-(3-piperidin-1-ylsulfonylphenyl)guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-(3-piperidin-1-ylsulfonylphenyl)guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-(3-piperidin-1-ylsulfonylphenyl)guanidine is NC(N)=N/C(N)=N/c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 1-(diaminomethylidene)-2-(3-piperidin-1-ylsulfonylphenyl)guanidine?
The InChIKey is WJZHXEDWRKIKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O2S/c14-12(15)18-13(16)17-10-5-4-6-11(9-10)22(20,21)19-7-2-1-3-8-19/h4-6,9H,1-3,7-8H2,(H6,14,15,16,17,18).
What are the key properties of 1-(diaminomethylidene)-2-(3-piperidin-1-ylsulfonylphenyl)guanidine?
1-(diaminomethylidene)-2-(3-piperidin-1-ylsulfonylphenyl)guanidine has a molecular weight of 324.41 g/mol, XLogP of 0.08, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-(3-piperidin-1-ylsulfonylphenyl)guanidine is sourced from PubChem (CID 168602495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).