CID 89130196

C16H21BN4O2S2 — CID 89130196

IUPAC—
SMILES[B]C1N=C2SCCN2C1S(=O)(=O)Nc1ccc2c(c1)C(N(C)C)CC2
InChIInChI=1S/C16H21BN4O2S2/c1-20(2)13-6-4-10-3-5-11(9-12(10)13)19-25(22,23)15-14(17)18-16-21(15)7-8-24-16/h3,5,9,13-15,19H,4,6-8H2,1-2H3
InChIKeyACSWDNBLFMHFNJ-UHFFFAOYSA-N
MW376.32 g/mol
LogP1.22
Rot. Bonds4

About CID 89130196

CID 89130196 (PubChem CID 89130196) has the molecular formula C16H21BN4O2S2 and a molecular weight of 376.32 g/mol.

Molecular Properties

Compound NameCID 89130196
PubChem CID89130196
Molecular FormulaC16H21BN4O2S2
Molecular Weight376.32 g/mol
Exact Mass376.12
IUPAC Name—
SMILES[B]C1N=C2SCCN2C1S(=O)(=O)Nc1ccc2c(c1)C(N(C)C)CC2
InChIInChI=1S/C16H21BN4O2S2/c1-20(2)13-6-4-10-3-5-11(9-12(10)13)19-25(22,23)15-14(17)18-16-21(15)7-8-24-16/h3,5,9,13-15,19H,4,6-8H2,1-2H3
InChIKeyACSWDNBLFMHFNJ-UHFFFAOYSA-N
XLogP1.22
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89130196?
The IUPAC name of CID 89130196 (CID 89130196) is not available.
What is the SMILES notation for CID 89130196?
The canonical SMILES for CID 89130196 is [B]C1N=C2SCCN2C1S(=O)(=O)Nc1ccc2c(c1)C(N(C)C)CC2.
What is the InChIKey of CID 89130196?
The InChIKey is ACSWDNBLFMHFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN4O2S2/c1-20(2)13-6-4-10-3-5-11(9-12(10)13)19-25(22,23)15-14(17)18-16-21(15)7-8-24-16/h3,5,9,13-15,19H,4,6-8H2,1-2H3.
What are the key properties of CID 89130196?
CID 89130196 has a molecular weight of 376.32 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89130196 is sourced from PubChem (CID 89130196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).