CID 58197589

C20H17BrN2O2S — CID 58197589

IUPAC—
SMILESO=C1NC(=S)NC12c1cc(Br)ccc1OC21CCc2ccccc2CC1
InChIInChI=1S/C20H17BrN2O2S/c21-14-5-6-16-15(11-14)20(17(24)22-18(26)23-20)19(25-16)9-7-12-3-1-2-4-13(12)8-10-19/h1-6,11H,7-10H2,(H2,22,23,24,26)
InChIKeyWKGNSPFDAKLYRQ-UHFFFAOYSA-N
MW429.34 g/mol
LogP3.36
Rot. Bonds

About CID 58197589

CID 58197589 (PubChem CID 58197589) has the molecular formula C20H17BrN2O2S and a molecular weight of 429.34 g/mol.

Molecular Properties

Compound NameCID 58197589
PubChem CID58197589
Molecular FormulaC20H17BrN2O2S
Molecular Weight429.34 g/mol
Exact Mass428.02
IUPAC Name—
SMILESO=C1NC(=S)NC12c1cc(Br)ccc1OC21CCc2ccccc2CC1
InChIInChI=1S/C20H17BrN2O2S/c21-14-5-6-16-15(11-14)20(17(24)22-18(26)23-20)19(25-16)9-7-12-3-1-2-4-13(12)8-10-19/h1-6,11H,7-10H2,(H2,22,23,24,26)
InChIKeyWKGNSPFDAKLYRQ-UHFFFAOYSA-N
XLogP3.36
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58197589?
The IUPAC name of CID 58197589 (CID 58197589) is not available.
What is the SMILES notation for CID 58197589?
The canonical SMILES for CID 58197589 is O=C1NC(=S)NC12c1cc(Br)ccc1OC21CCc2ccccc2CC1.
What is the InChIKey of CID 58197589?
The InChIKey is WKGNSPFDAKLYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O2S/c21-14-5-6-16-15(11-14)20(17(24)22-18(26)23-20)19(25-16)9-7-12-3-1-2-4-13(12)8-10-19/h1-6,11H,7-10H2,(H2,22,23,24,26).
What are the key properties of CID 58197589?
CID 58197589 has a molecular weight of 429.34 g/mol, XLogP of 3.36, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197589 is sourced from PubChem (CID 58197589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).