CID 88983513

C18H17BN4O3S4 — CID 88983513

IUPAC—
SMILES[H]/N=C(\N)c1cc(S(=O)(=NS(=O)(=O)c2cccc(N)c2)c2cccc([B])c2)c(SC)s1
InChIInChI=1S/C18H17BN4O3S4/c1-27-18-16(10-15(28-18)17(21)22)29(24,13-6-2-4-11(19)8-13)23-30(25,26)14-7-3-5-12(20)9-14/h2-10H,20H2,1H3,(H3,21,22)
InChIKeyVDQYBBZVVXNDSG-UHFFFAOYSA-N
MW476.44 g/mol
LogP2.40
Rot. Bonds6

About CID 88983513

CID 88983513 (PubChem CID 88983513) has the molecular formula C18H17BN4O3S4 and a molecular weight of 476.44 g/mol.

Molecular Properties

Compound NameCID 88983513
PubChem CID88983513
Molecular FormulaC18H17BN4O3S4
Molecular Weight476.44 g/mol
Exact Mass476.03
IUPAC Name—
SMILES[H]/N=C(\N)c1cc(S(=O)(=NS(=O)(=O)c2cccc(N)c2)c2cccc([B])c2)c(SC)s1
InChIInChI=1S/C18H17BN4O3S4/c1-27-18-16(10-15(28-18)17(21)22)29(24,13-6-2-4-11(19)8-13)23-30(25,26)14-7-3-5-12(20)9-14/h2-10H,20H2,1H3,(H3,21,22)
InChIKeyVDQYBBZVVXNDSG-UHFFFAOYSA-N
XLogP2.40
TPSA139.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 88983513?
The IUPAC name of CID 88983513 (CID 88983513) is not available.
What is the SMILES notation for CID 88983513?
The canonical SMILES for CID 88983513 is [H]/N=C(\N)c1cc(S(=O)(=NS(=O)(=O)c2cccc(N)c2)c2cccc([B])c2)c(SC)s1.
What is the InChIKey of CID 88983513?
The InChIKey is VDQYBBZVVXNDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BN4O3S4/c1-27-18-16(10-15(28-18)17(21)22)29(24,13-6-2-4-11(19)8-13)23-30(25,26)14-7-3-5-12(20)9-14/h2-10H,20H2,1H3,(H3,21,22).
What are the key properties of CID 88983513?
CID 88983513 has a molecular weight of 476.44 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88983513 is sourced from PubChem (CID 88983513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).