CID 58197615

C17H19BrN2O3S — CID 58197615

IUPAC—
SMILESCOC1CCC2(CC1)Oc1ccc(Br)cc1C21NC(=S)N(C)C1=O
InChIInChI=1S/C17H19BrN2O3S/c1-20-14(21)17(19-15(20)24)12-9-10(18)3-4-13(12)23-16(17)7-5-11(22-2)6-8-16/h3-4,9,11H,5-8H2,1-2H3,(H,19,24)
InChIKeyKUJLNTFJNZCJPB-UHFFFAOYSA-N
MW411.32 g/mol
LogP2.71
Rot. Bonds1

About CID 58197615

CID 58197615 (PubChem CID 58197615) has the molecular formula C17H19BrN2O3S and a molecular weight of 411.32 g/mol.

Molecular Properties

Compound NameCID 58197615
PubChem CID58197615
Molecular FormulaC17H19BrN2O3S
Molecular Weight411.32 g/mol
Exact Mass410.03
IUPAC Name—
SMILESCOC1CCC2(CC1)Oc1ccc(Br)cc1C21NC(=S)N(C)C1=O
InChIInChI=1S/C17H19BrN2O3S/c1-20-14(21)17(19-15(20)24)12-9-10(18)3-4-13(12)23-16(17)7-5-11(22-2)6-8-16/h3-4,9,11H,5-8H2,1-2H3,(H,19,24)
InChIKeyKUJLNTFJNZCJPB-UHFFFAOYSA-N
XLogP2.71
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 58197615?
The IUPAC name of CID 58197615 (CID 58197615) is not available.
What is the SMILES notation for CID 58197615?
The canonical SMILES for CID 58197615 is COC1CCC2(CC1)Oc1ccc(Br)cc1C21NC(=S)N(C)C1=O.
What is the InChIKey of CID 58197615?
The InChIKey is KUJLNTFJNZCJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3S/c1-20-14(21)17(19-15(20)24)12-9-10(18)3-4-13(12)23-16(17)7-5-11(22-2)6-8-16/h3-4,9,11H,5-8H2,1-2H3,(H,19,24).
What are the key properties of CID 58197615?
CID 58197615 has a molecular weight of 411.32 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197615 is sourced from PubChem (CID 58197615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).