CID 123697265

C14H23BN2S — CID 123697265

IUPAC—
SMILES[B]C1(c2nnc(CC)s2)CCCCCCCCC1
InChIInChI=1S/C14H23BN2S/c1-2-12-16-17-13(18-12)14(15)10-8-6-4-3-5-7-9-11-14/h2-11H2,1H3
InChIKeyVIVIVHQMAMTHKH-UHFFFAOYSA-N
MW262.23 g/mol
LogP3.99
Rot. Bonds2

About CID 123697265

CID 123697265 (PubChem CID 123697265) has the molecular formula C14H23BN2S and a molecular weight of 262.23 g/mol.

Molecular Properties

Compound NameCID 123697265
PubChem CID123697265
Molecular FormulaC14H23BN2S
Molecular Weight262.23 g/mol
Exact Mass262.17
IUPAC Name—
SMILES[B]C1(c2nnc(CC)s2)CCCCCCCCC1
InChIInChI=1S/C14H23BN2S/c1-2-12-16-17-13(18-12)14(15)10-8-6-4-3-5-7-9-11-14/h2-11H2,1H3
InChIKeyVIVIVHQMAMTHKH-UHFFFAOYSA-N
XLogP3.99
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 53.99
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 123645756
CID 123645756
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 123697265?
The IUPAC name of CID 123697265 (CID 123697265) is not available.
What is the SMILES notation for CID 123697265?
The canonical SMILES for CID 123697265 is [B]C1(c2nnc(CC)s2)CCCCCCCCC1.
What is the InChIKey of CID 123697265?
The InChIKey is VIVIVHQMAMTHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BN2S/c1-2-12-16-17-13(18-12)14(15)10-8-6-4-3-5-7-9-11-14/h2-11H2,1H3.
What are the key properties of CID 123697265?
CID 123697265 has a molecular weight of 262.23 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123697265 is sourced from PubChem (CID 123697265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).