CID 174943555

C11H16N2OS2 — CID 174943555

IUPAC—
SMILESCO.SS.c1ccncc1.c1ccncc1
InChIInChI=1S/2C5H5N.CH4O.H2S2/c2*1-2-4-6-5-3-1;2*1-2/h2*1-5H;2H,1H3;1-2H
InChIKeyJFTKQPOUYIPBFR-UHFFFAOYSA-N
MW256.40 g/mol
LogP2.53
Rot. Bonds

About CID 174943555

CID 174943555 (PubChem CID 174943555) has the molecular formula C11H16N2OS2 and a molecular weight of 256.40 g/mol.

Molecular Properties

Compound NameCID 174943555
PubChem CID174943555
Molecular FormulaC11H16N2OS2
Molecular Weight256.40 g/mol
Exact Mass256.07
IUPAC Name—
SMILESCO.SS.c1ccncc1.c1ccncc1
InChIInChI=1S/2C5H5N.CH4O.H2S2/c2*1-2-4-6-5-3-1;2*1-2/h2*1-5H;2H,1H3;1-2H
InChIKeyJFTKQPOUYIPBFR-UHFFFAOYSA-N
XLogP2.53
TPSA46.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.40
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 174943555?
The IUPAC name of CID 174943555 (CID 174943555) is not available.
What is the SMILES notation for CID 174943555?
The canonical SMILES for CID 174943555 is CO.SS.c1ccncc1.c1ccncc1.
What is the InChIKey of CID 174943555?
The InChIKey is JFTKQPOUYIPBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H5N.CH4O.H2S2/c2*1-2-4-6-5-3-1;2*1-2/h2*1-5H;2H,1H3;1-2H.
What are the key properties of CID 174943555?
CID 174943555 has a molecular weight of 256.40 g/mol, XLogP of 2.53, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174943555 is sourced from PubChem (CID 174943555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).