CID 140913293

C19H16BrN4OS2+ — CID 140913293

IUPAC—
SMILESN[SH+](=O)c1ccc(Cc2cn(-c3nc(Br)cs3)nc2-c2ccccc2)cc1
InChIInChI=1S/C19H15BrN4OS2/c20-17-12-26-19(22-17)24-11-15(18(23-24)14-4-2-1-3-5-14)10-13-6-8-16(9-7-13)27(21)25/h1-9,11-12H,10H2,(H2,21,25)/p+1
InChIKeyRWVSYHNRLNSOLH-UHFFFAOYSA-O
MW460.40 g/mol
LogP4.28
Rot. Bonds5

About CID 140913293

CID 140913293 (PubChem CID 140913293) has the molecular formula C19H16BrN4OS2+ and a molecular weight of 460.40 g/mol.

Molecular Properties

Compound NameCID 140913293
PubChem CID140913293
Molecular FormulaC19H16BrN4OS2+
Molecular Weight460.40 g/mol
Exact Mass458.99
IUPAC Name—
SMILESN[SH+](=O)c1ccc(Cc2cn(-c3nc(Br)cs3)nc2-c2ccccc2)cc1
InChIInChI=1S/C19H15BrN4OS2/c20-17-12-26-19(22-17)24-11-15(18(23-24)14-4-2-1-3-5-14)10-13-6-8-16(9-7-13)27(21)25/h1-9,11-12H,10H2,(H2,21,25)/p+1
InChIKeyRWVSYHNRLNSOLH-UHFFFAOYSA-O
XLogP4.28
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 140913293?
The IUPAC name of CID 140913293 (CID 140913293) is not available.
What is the SMILES notation for CID 140913293?
The canonical SMILES for CID 140913293 is N[SH+](=O)c1ccc(Cc2cn(-c3nc(Br)cs3)nc2-c2ccccc2)cc1.
What is the InChIKey of CID 140913293?
The InChIKey is RWVSYHNRLNSOLH-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H15BrN4OS2/c20-17-12-26-19(22-17)24-11-15(18(23-24)14-4-2-1-3-5-14)10-13-6-8-16(9-7-13)27(21)25/h1-9,11-12H,10H2,(H2,21,25)/p+1.
What are the key properties of CID 140913293?
CID 140913293 has a molecular weight of 460.40 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140913293 is sourced from PubChem (CID 140913293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).