CID 157481837

C12H29N6S2Se — CID 157481837

IUPAC—
SMILESC/N=C(/N)[Se].CCCS/C(N)=N\C.CCCS/C(N)=N\C
InChIInChI=1S/2C5H12N2S.C2H5N2Se/c2*1-3-4-8-5(6)7-2;1-4-2(3)5/h2*3-4H2,1-2H3,(H2,6,7);1H3,(H2,3,4)
InChIKeyPSPAXZQFSVANBZ-UHFFFAOYSA-N
MW400.50 g/mol
LogP1.25
Rot. Bonds4

About CID 157481837

CID 157481837 (PubChem CID 157481837) has the molecular formula C12H29N6S2Se and a molecular weight of 400.50 g/mol.

Molecular Properties

Compound NameCID 157481837
PubChem CID157481837
Molecular FormulaC12H29N6S2Se
Molecular Weight400.50 g/mol
Exact Mass401.11
IUPAC Name—
SMILESC/N=C(/N)[Se].CCCS/C(N)=N\C.CCCS/C(N)=N\C
InChIInChI=1S/2C5H12N2S.C2H5N2Se/c2*1-3-4-8-5(6)7-2;1-4-2(3)5/h2*3-4H2,1-2H3,(H2,6,7);1H3,(H2,3,4)
InChIKeyPSPAXZQFSVANBZ-UHFFFAOYSA-N
XLogP1.25
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 CID 157481837?
The IUPAC name of CID 157481837 (CID 157481837) is not available.
What is the SMILES notation for CID 157481837?
The canonical SMILES for CID 157481837 is C/N=C(/N)[Se].CCCS/C(N)=N\C.CCCS/C(N)=N\C.
What is the InChIKey of CID 157481837?
The InChIKey is PSPAXZQFSVANBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H12N2S.C2H5N2Se/c2*1-3-4-8-5(6)7-2;1-4-2(3)5/h2*3-4H2,1-2H3,(H2,6,7);1H3,(H2,3,4).
What are the key properties of CID 157481837?
CID 157481837 has a molecular weight of 400.50 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157481837 is sourced from PubChem (CID 157481837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).