CID 88887980

C21H24BN3S — CID 88887980

IUPAC—
SMILES[B]Cc1cccc(-c2nnc(-c3ccc(CC(C)C)c(N)c3)s2)c1CC
InChIInChI=1S/C21H24BN3S/c1-4-17-16(12-22)6-5-7-18(17)21-25-24-20(26-21)15-9-8-14(10-13(2)3)19(23)11-15/h5-9,11,13H,4,10,12,23H2,1-3H3
InChIKeyTZCDYAAFDVZFQV-UHFFFAOYSA-N
MW361.32 g/mol
LogP4.88
Rot. Bonds6

About CID 88887980

CID 88887980 (PubChem CID 88887980) has the molecular formula C21H24BN3S and a molecular weight of 361.32 g/mol.

Molecular Properties

Compound NameCID 88887980
PubChem CID88887980
Molecular FormulaC21H24BN3S
Molecular Weight361.32 g/mol
Exact Mass361.18
IUPAC Name—
SMILES[B]Cc1cccc(-c2nnc(-c3ccc(CC(C)C)c(N)c3)s2)c1CC
InChIInChI=1S/C21H24BN3S/c1-4-17-16(12-22)6-5-7-18(17)21-25-24-20(26-21)15-9-8-14(10-13(2)3)19(23)11-15/h5-9,11,13H,4,10,12,23H2,1-3H3
InChIKeyTZCDYAAFDVZFQV-UHFFFAOYSA-N
XLogP4.88
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88887980?
The IUPAC name of CID 88887980 (CID 88887980) is not available.
What is the SMILES notation for CID 88887980?
The canonical SMILES for CID 88887980 is [B]Cc1cccc(-c2nnc(-c3ccc(CC(C)C)c(N)c3)s2)c1CC.
What is the InChIKey of CID 88887980?
The InChIKey is TZCDYAAFDVZFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BN3S/c1-4-17-16(12-22)6-5-7-18(17)21-25-24-20(26-21)15-9-8-14(10-13(2)3)19(23)11-15/h5-9,11,13H,4,10,12,23H2,1-3H3.
What are the key properties of CID 88887980?
CID 88887980 has a molecular weight of 361.32 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88887980 is sourced from PubChem (CID 88887980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).