CID 123645756

C13H21BN2S — CID 123645756

IUPAC—
SMILES[B]C1(c2nnc(C)s2)CCCCCCCCC1
InChIInChI=1S/C13H21BN2S/c1-11-15-16-12(17-11)13(14)9-7-5-3-2-4-6-8-10-13/h2-10H2,1H3
InChIKeyOWCUHXPFIHATET-UHFFFAOYSA-N
MW248.20 g/mol
LogP3.73
Rot. Bonds1

About CID 123645756

CID 123645756 (PubChem CID 123645756) has the molecular formula C13H21BN2S and a molecular weight of 248.20 g/mol.

Molecular Properties

Compound NameCID 123645756
PubChem CID123645756
Molecular FormulaC13H21BN2S
Molecular Weight248.20 g/mol
Exact Mass248.15
IUPAC Name—
SMILES[B]C1(c2nnc(C)s2)CCCCCCCCC1
InChIInChI=1S/C13H21BN2S/c1-11-15-16-12(17-11)13(14)9-7-5-3-2-4-6-8-10-13/h2-10H2,1H3
InChIKeyOWCUHXPFIHATET-UHFFFAOYSA-N
XLogP3.73
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Ethyl-5-(4-ethylcyclohexyl)-1,3,4-thiadiazole
CID 70849933
2-Tert-butyl-5-(4-ethylcyclohexyl)-1,3,4-thiadiazole
CID 70849963
2-Methyl-5-(5-methyltridecan-5-yl)-1,3,4-thiadiazole
CID 117982361
CID 123697265
CID 123697265
CID 123867072
CID 123867072
2-Heptan-3-yl-5-methyl-1,3,4-thiadiazole
CID 129259877
2-Heptan-4-yl-5-methyl-1,3,4-thiadiazole
CID 129260132
2-Methyl-5-(1-methylcyclohexadecyl)-1,3,4-thiadiazole
CID 129288085
2-(1-Methylcycloundecyl)-5-propan-2-yl-1,3,4-thiadiazole
CID 129288086
2-Methyl-5-(1-methylcyclodecyl)-1,3,4-thiadiazole
CID 130179521
2-Methyl-5-(1-methylcyclononyl)-1,3,4-thiadiazole
CID 130179566
2-Methyl-5-octan-3-yl-1,3,4-thiadiazole
CID 132043373

Frequently Asked Questions

What is the IUPAC name of CID 123645756?
The IUPAC name of CID 123645756 (CID 123645756) is not available.
What is the SMILES notation for CID 123645756?
The canonical SMILES for CID 123645756 is [B]C1(c2nnc(C)s2)CCCCCCCCC1.
What is the InChIKey of CID 123645756?
The InChIKey is OWCUHXPFIHATET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BN2S/c1-11-15-16-12(17-11)13(14)9-7-5-3-2-4-6-8-10-13/h2-10H2,1H3.
What are the key properties of CID 123645756?
CID 123645756 has a molecular weight of 248.20 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123645756 is sourced from PubChem (CID 123645756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).