1-cyano-2-[3-[(2-phenylphenyl)sulfinylamino]propyl]-3-pyridin-3-ylguanidine

C22H22N6OS — CID 118565479

IUPAC1-cyano-2-[3-[(2-phenylphenyl)sulfinylamino]propyl]-3-pyridin-3-ylguanidine
SMILESN#CN/C(=N\CCCNS(=O)c1ccccc1-c1ccccc1)Nc1cccnc1
InChIInChI=1S/C22H22N6OS/c23-17-26-22(28-19-10-6-13-24-16-19)25-14-7-15-27-30(29)21-12-5-4-11-20(21)18-8-2-1-3-9-18/h1-6,8-13,16,27H,7,14-15H2,(H2,25,26,28)
InChIKeyKBTWFVLPELLNRL-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.29
Rot. Bonds8

About 1-cyano-2-[3-[(2-phenylphenyl)sulfinylamino]propyl]-3-pyridin-3-ylguanidine

1-cyano-2-[3-[(2-phenylphenyl)sulfinylamino]propyl]-3-pyridin-3-ylguanidine (PubChem CID 118565479) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is 1-cyano-2-[3-[(2-phenylphenyl)sulfinylamino]propyl]-3-pyridin-3-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[3-[(2-phenylphenyl)sulfinylamino]propyl]-3-pyridin-3-ylguanidine
PubChem CID118565479
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC Name1-cyano-2-[3-[(2-phenylphenyl)sulfinylamino]propyl]-3-pyridin-3-ylguanidine
SMILESN#CN/C(=N\CCCNS(=O)c1ccccc1-c1ccccc1)Nc1cccnc1
InChIInChI=1S/C22H22N6OS/c23-17-26-22(28-19-10-6-13-24-16-19)25-14-7-15-27-30(29)21-12-5-4-11-20(21)18-8-2-1-3-9-18/h1-6,8-13,16,27H,7,14-15H2,(H2,25,26,28)
InChIKeyKBTWFVLPELLNRL-UHFFFAOYSA-N
XLogP3.29
TPSA102.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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 1-cyano-2-[3-[(2-phenylphenyl)sulfinylamino]propyl]-3-pyridin-3-ylguanidine?
The IUPAC name of 1-cyano-2-[3-[(2-phenylphenyl)sulfinylamino]propyl]-3-pyridin-3-ylguanidine (CID 118565479) is 1-cyano-2-[3-[(2-phenylphenyl)sulfinylamino]propyl]-3-pyridin-3-ylguanidine.
What is the SMILES notation for 1-cyano-2-[3-[(2-phenylphenyl)sulfinylamino]propyl]-3-pyridin-3-ylguanidine?
The canonical SMILES for 1-cyano-2-[3-[(2-phenylphenyl)sulfinylamino]propyl]-3-pyridin-3-ylguanidine is N#CN/C(=N\CCCNS(=O)c1ccccc1-c1ccccc1)Nc1cccnc1.
What is the InChIKey of 1-cyano-2-[3-[(2-phenylphenyl)sulfinylamino]propyl]-3-pyridin-3-ylguanidine?
The InChIKey is KBTWFVLPELLNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS/c23-17-26-22(28-19-10-6-13-24-16-19)25-14-7-15-27-30(29)21-12-5-4-11-20(21)18-8-2-1-3-9-18/h1-6,8-13,16,27H,7,14-15H2,(H2,25,26,28).
What are the key properties of 1-cyano-2-[3-[(2-phenylphenyl)sulfinylamino]propyl]-3-pyridin-3-ylguanidine?
1-cyano-2-[3-[(2-phenylphenyl)sulfinylamino]propyl]-3-pyridin-3-ylguanidine has a molecular weight of 418.53 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[3-[(2-phenylphenyl)sulfinylamino]propyl]-3-pyridin-3-ylguanidine is sourced from PubChem (CID 118565479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).