CID 87591316

C10H15N2NaO3PS — CID 87591316

IUPAC—
SMILESCCN(C(N)=S)c1ccc(CP(=O)(O)O)cc1.[Na]
InChIInChI=1S/C10H15N2O3PS.Na/c1-2-12(10(11)17)9-5-3-8(4-6-9)7-16(13,14)15;/h3-6H,2,7H2,1H3,(H2,11,17)(H2,13,14,15);
InChIKeyIAHXTXSDUKSVCL-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.05
Rot. Bonds4

About CID 87591316

CID 87591316 (PubChem CID 87591316) has the molecular formula C10H15N2NaO3PS and a molecular weight of 297.27 g/mol.

Molecular Properties

Compound NameCID 87591316
PubChem CID87591316
Molecular FormulaC10H15N2NaO3PS
Molecular Weight297.27 g/mol
Exact Mass297.04
IUPAC Name—
SMILESCCN(C(N)=S)c1ccc(CP(=O)(O)O)cc1.[Na]
InChIInChI=1S/C10H15N2O3PS.Na/c1-2-12(10(11)17)9-5-3-8(4-6-9)7-16(13,14)15;/h3-6H,2,7H2,1H3,(H2,11,17)(H2,13,14,15);
InChIKeyIAHXTXSDUKSVCL-UHFFFAOYSA-N
XLogP1.05
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87591316?
The IUPAC name of CID 87591316 (CID 87591316) is not available.
What is the SMILES notation for CID 87591316?
The canonical SMILES for CID 87591316 is CCN(C(N)=S)c1ccc(CP(=O)(O)O)cc1.[Na].
What is the InChIKey of CID 87591316?
The InChIKey is IAHXTXSDUKSVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N2O3PS.Na/c1-2-12(10(11)17)9-5-3-8(4-6-9)7-16(13,14)15;/h3-6H,2,7H2,1H3,(H2,11,17)(H2,13,14,15);.
What are the key properties of CID 87591316?
CID 87591316 has a molecular weight of 297.27 g/mol, XLogP of 1.05, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87591316 is sourced from PubChem (CID 87591316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).