CID 145019354

C12H16BrN3S2 — CID 145019354

IUPAC—
SMILESBrC1=CCC=c2nc(C3CCCN3)[nH]c2=C1.SS
InChIInChI=1S/C12H14BrN3.H2S2/c13-8-3-1-4-9-11(7-8)16-12(15-9)10-5-2-6-14-10;1-2/h3-4,7,10,14H,1-2,5-6H2,(H,15,16);1-2H
InChIKeyKNMRDWAWLUOCQY-UHFFFAOYSA-N
MW346.32 g/mol
LogP1.84
Rot. Bonds1

About CID 145019354

CID 145019354 (PubChem CID 145019354) has the molecular formula C12H16BrN3S2 and a molecular weight of 346.32 g/mol.

Molecular Properties

Compound NameCID 145019354
PubChem CID145019354
Molecular FormulaC12H16BrN3S2
Molecular Weight346.32 g/mol
Exact Mass345.00
IUPAC Name—
SMILESBrC1=CCC=c2nc(C3CCCN3)[nH]c2=C1.SS
InChIInChI=1S/C12H14BrN3.H2S2/c13-8-3-1-4-9-11(7-8)16-12(15-9)10-5-2-6-14-10;1-2/h3-4,7,10,14H,1-2,5-6H2,(H,15,16);1-2H
InChIKeyKNMRDWAWLUOCQY-UHFFFAOYSA-N
XLogP1.84
TPSA40.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 145019354?
The IUPAC name of CID 145019354 (CID 145019354) is not available.
What is the SMILES notation for CID 145019354?
The canonical SMILES for CID 145019354 is BrC1=CCC=c2nc(C3CCCN3)[nH]c2=C1.SS.
What is the InChIKey of CID 145019354?
The InChIKey is KNMRDWAWLUOCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3.H2S2/c13-8-3-1-4-9-11(7-8)16-12(15-9)10-5-2-6-14-10;1-2/h3-4,7,10,14H,1-2,5-6H2,(H,15,16);1-2H.
What are the key properties of CID 145019354?
CID 145019354 has a molecular weight of 346.32 g/mol, XLogP of 1.84, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145019354 is sourced from PubChem (CID 145019354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).