CID 58198302

C25H36N2O2S — CID 58198302

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(CC(C)(C)C)cc1C21NC(=S)N(C(C)C)C1=O
InChIInChI=1S/C25H36N2O2S/c1-16(2)27-21(28)25(26-22(27)30)20-13-17(14-23(3,4)5)7-8-18(20)15-24(25)11-9-19(29-6)10-12-24/h7-8,13,16,19H,9-12,14-15H2,1-6H3,(H,26,30)
InChIKeyTUTPNPCNHNUJDJ-UHFFFAOYSA-N
MW428.64 g/mol
LogP4.73
Rot. Bonds3

About CID 58198302

CID 58198302 (PubChem CID 58198302) has the molecular formula C25H36N2O2S and a molecular weight of 428.64 g/mol.

Molecular Properties

Compound NameCID 58198302
PubChem CID58198302
Molecular FormulaC25H36N2O2S
Molecular Weight428.64 g/mol
Exact Mass428.25
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(CC(C)(C)C)cc1C21NC(=S)N(C(C)C)C1=O
InChIInChI=1S/C25H36N2O2S/c1-16(2)27-21(28)25(26-22(27)30)20-13-17(14-23(3,4)5)7-8-18(20)15-24(25)11-9-19(29-6)10-12-24/h7-8,13,16,19H,9-12,14-15H2,1-6H3,(H,26,30)
InChIKeyTUTPNPCNHNUJDJ-UHFFFAOYSA-N
XLogP4.73
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.64
LogP ≤ 54.73
H-Bond Donors ≤ 51
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 58198302?
The IUPAC name of CID 58198302 (CID 58198302) is not available.
What is the SMILES notation for CID 58198302?
The canonical SMILES for CID 58198302 is COC1CCC2(CC1)Cc1ccc(CC(C)(C)C)cc1C21NC(=S)N(C(C)C)C1=O.
What is the InChIKey of CID 58198302?
The InChIKey is TUTPNPCNHNUJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O2S/c1-16(2)27-21(28)25(26-22(27)30)20-13-17(14-23(3,4)5)7-8-18(20)15-24(25)11-9-19(29-6)10-12-24/h7-8,13,16,19H,9-12,14-15H2,1-6H3,(H,26,30).
What are the key properties of CID 58198302?
CID 58198302 has a molecular weight of 428.64 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58198302 is sourced from PubChem (CID 58198302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).