CID 158988424

C19H28N6OS — CID 158988424

IUPAC—
SMILESC(=NC1CCCCC1)=NC1CCCCC1.O=S(c1ncc[nH]1)c1ncc[nH]1
InChIInChI=1S/C13H22N2.C6H6N4OS/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;11-12(5-7-1-2-8-5)6-9-3-4-10-6/h12-13H,1-10H2;1-4H,(H,7,8)(H,9,10)
InChIKeyJPWAMSVSVOGRBE-UHFFFAOYSA-N
MW388.54 g/mol
LogP4.13
Rot. Bonds4

About CID 158988424

CID 158988424 (PubChem CID 158988424) has the molecular formula C19H28N6OS and a molecular weight of 388.54 g/mol.

Molecular Properties

Compound NameCID 158988424
PubChem CID158988424
Molecular FormulaC19H28N6OS
Molecular Weight388.54 g/mol
Exact Mass388.20
IUPAC Name—
SMILESC(=NC1CCCCC1)=NC1CCCCC1.O=S(c1ncc[nH]1)c1ncc[nH]1
InChIInChI=1S/C13H22N2.C6H6N4OS/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;11-12(5-7-1-2-8-5)6-9-3-4-10-6/h12-13H,1-10H2;1-4H,(H,7,8)(H,9,10)
InChIKeyJPWAMSVSVOGRBE-UHFFFAOYSA-N
XLogP4.13
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158988424?
The IUPAC name of CID 158988424 (CID 158988424) is not available.
What is the SMILES notation for CID 158988424?
The canonical SMILES for CID 158988424 is C(=NC1CCCCC1)=NC1CCCCC1.O=S(c1ncc[nH]1)c1ncc[nH]1.
What is the InChIKey of CID 158988424?
The InChIKey is JPWAMSVSVOGRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2.C6H6N4OS/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;11-12(5-7-1-2-8-5)6-9-3-4-10-6/h12-13H,1-10H2;1-4H,(H,7,8)(H,9,10).
What are the key properties of CID 158988424?
CID 158988424 has a molecular weight of 388.54 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158988424 is sourced from PubChem (CID 158988424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).