CID 170953698

C13H21FrN3OS — CID 170953698

IUPAC—
SMILES[Fr].[H]/N=C(/N=C(\C(=C)C)N(C(=O)C(=C)C)C(C)C)SC
InChIInChI=1S/C13H21N3OS.Fr/c1-8(2)11(15-13(14)18-7)16(10(5)6)12(17)9(3)4;/h10,14H,1,3H2,2,4-7H3;/b14-13-,15-11+;
InChIKeyNYKZZUFVKBAYAU-BTLHYYRNSA-N
MW490.40 g/mol
LogP3.07
Rot. Bonds3

About CID 170953698

CID 170953698 (PubChem CID 170953698) has the molecular formula C13H21FrN3OS and a molecular weight of 490.40 g/mol.

Molecular Properties

Compound NameCID 170953698
PubChem CID170953698
Molecular FormulaC13H21FrN3OS
Molecular Weight490.40 g/mol
Exact Mass490.16
IUPAC Name—
SMILES[Fr].[H]/N=C(/N=C(\C(=C)C)N(C(=O)C(=C)C)C(C)C)SC
InChIInChI=1S/C13H21N3OS.Fr/c1-8(2)11(15-13(14)18-7)16(10(5)6)12(17)9(3)4;/h10,14H,1,3H2,2,4-7H3;/b14-13-,15-11+;
InChIKeyNYKZZUFVKBAYAU-BTLHYYRNSA-N
XLogP3.07
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 170953698?
The IUPAC name of CID 170953698 (CID 170953698) is not available.
What is the SMILES notation for CID 170953698?
The canonical SMILES for CID 170953698 is [Fr].[H]/N=C(/N=C(\C(=C)C)N(C(=O)C(=C)C)C(C)C)SC.
What is the InChIKey of CID 170953698?
The InChIKey is NYKZZUFVKBAYAU-BTLHYYRNSA-N. The full InChI is InChI=1S/C13H21N3OS.Fr/c1-8(2)11(15-13(14)18-7)16(10(5)6)12(17)9(3)4;/h10,14H,1,3H2,2,4-7H3;/b14-13-,15-11+;.
What are the key properties of CID 170953698?
CID 170953698 has a molecular weight of 490.40 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170953698 is sourced from PubChem (CID 170953698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).