CID 58088271

C15H24BN4OS2 — CID 58088271

IUPAC—
SMILES[B-][N+]12CCC(CC1)C(O)(CNC(=S)Nc1nc(C(C)C)cs1)C2
InChIInChI=1S/C15H23BN4OS2/c1-10(2)12-7-23-14(18-12)19-13(22)17-8-15(21)9-20(16)5-3-11(15)4-6-20/h7,10-11,21H,3-6,8-9H2,1-2H3,(H-,17,18,19,22)/q-1/p+1
InChIKeyJQRDHYUAFIFNHV-UHFFFAOYSA-O
MW351.33 g/mol
LogP1.61
Rot. Bonds4

About CID 58088271

CID 58088271 (PubChem CID 58088271) has the molecular formula C15H24BN4OS2 and a molecular weight of 351.33 g/mol.

Molecular Properties

Compound NameCID 58088271
PubChem CID58088271
Molecular FormulaC15H24BN4OS2
Molecular Weight351.33 g/mol
Exact Mass351.15
IUPAC Name—
SMILES[B-][N+]12CCC(CC1)C(O)(CNC(=S)Nc1nc(C(C)C)cs1)C2
InChIInChI=1S/C15H23BN4OS2/c1-10(2)12-7-23-14(18-12)19-13(22)17-8-15(21)9-20(16)5-3-11(15)4-6-20/h7,10-11,21H,3-6,8-9H2,1-2H3,(H-,17,18,19,22)/q-1/p+1
InChIKeyJQRDHYUAFIFNHV-UHFFFAOYSA-O
XLogP1.61
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58088271?
The IUPAC name of CID 58088271 (CID 58088271) is not available.
What is the SMILES notation for CID 58088271?
The canonical SMILES for CID 58088271 is [B-][N+]12CCC(CC1)C(O)(CNC(=S)Nc1nc(C(C)C)cs1)C2.
What is the InChIKey of CID 58088271?
The InChIKey is JQRDHYUAFIFNHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H23BN4OS2/c1-10(2)12-7-23-14(18-12)19-13(22)17-8-15(21)9-20(16)5-3-11(15)4-6-20/h7,10-11,21H,3-6,8-9H2,1-2H3,(H-,17,18,19,22)/q-1/p+1.
What are the key properties of CID 58088271?
CID 58088271 has a molecular weight of 351.33 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58088271 is sourced from PubChem (CID 58088271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).