CID 58196981

C24H34N2O3S — CID 58196981

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(OCC(C)C)cc1C21NC(=S)N(C(C)C)C1=O
InChIInChI=1S/C24H34N2O3S/c1-15(2)14-29-19-7-6-17-13-23(10-8-18(28-5)9-11-23)24(20(17)12-19)21(27)26(16(3)4)22(30)25-24/h6-7,12,15-16,18H,8-11,13-14H2,1-5H3,(H,25,30)
InChIKeyRTAGMEYLDHTUKR-UHFFFAOYSA-N
MW430.61 g/mol
LogP4.17
Rot. Bonds5

About CID 58196981

CID 58196981 (PubChem CID 58196981) has the molecular formula C24H34N2O3S and a molecular weight of 430.61 g/mol.

Molecular Properties

Compound NameCID 58196981
PubChem CID58196981
Molecular FormulaC24H34N2O3S
Molecular Weight430.61 g/mol
Exact Mass430.23
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(OCC(C)C)cc1C21NC(=S)N(C(C)C)C1=O
InChIInChI=1S/C24H34N2O3S/c1-15(2)14-29-19-7-6-17-13-23(10-8-18(28-5)9-11-23)24(20(17)12-19)21(27)26(16(3)4)22(30)25-24/h6-7,12,15-16,18H,8-11,13-14H2,1-5H3,(H,25,30)
InChIKeyRTAGMEYLDHTUKR-UHFFFAOYSA-N
XLogP4.17
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.61
LogP ≤ 54.17
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 58196981?
The IUPAC name of CID 58196981 (CID 58196981) is not available.
What is the SMILES notation for CID 58196981?
The canonical SMILES for CID 58196981 is COC1CCC2(CC1)Cc1ccc(OCC(C)C)cc1C21NC(=S)N(C(C)C)C1=O.
What is the InChIKey of CID 58196981?
The InChIKey is RTAGMEYLDHTUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3S/c1-15(2)14-29-19-7-6-17-13-23(10-8-18(28-5)9-11-23)24(20(17)12-19)21(27)26(16(3)4)22(30)25-24/h6-7,12,15-16,18H,8-11,13-14H2,1-5H3,(H,25,30).
What are the key properties of CID 58196981?
CID 58196981 has a molecular weight of 430.61 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58196981 is sourced from PubChem (CID 58196981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).