CID 123867072

C12H19BN2S — CID 123867072

IUPAC—
SMILES[B]C1(c2nnc(C)s2)CCCCCCCC1
InChIInChI=1S/C12H19BN2S/c1-10-14-15-11(16-10)12(13)8-6-4-2-3-5-7-9-12/h2-9H2,1H3
InChIKeySRKBVJSMSNMVGN-UHFFFAOYSA-N
MW234.18 g/mol
LogP3.34
Rot. Bonds1

About CID 123867072

CID 123867072 (PubChem CID 123867072) has the molecular formula C12H19BN2S and a molecular weight of 234.18 g/mol.

Molecular Properties

Compound NameCID 123867072
PubChem CID123867072
Molecular FormulaC12H19BN2S
Molecular Weight234.18 g/mol
Exact Mass234.14
IUPAC Name—
SMILES[B]C1(c2nnc(C)s2)CCCCCCCC1
InChIInChI=1S/C12H19BN2S/c1-10-14-15-11(16-10)12(13)8-6-4-2-3-5-7-9-12/h2-9H2,1H3
InChIKeySRKBVJSMSNMVGN-UHFFFAOYSA-N
XLogP3.34
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 53.34
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 123697265
CID 123697265
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 123867072?
The IUPAC name of CID 123867072 (CID 123867072) is not available.
What is the SMILES notation for CID 123867072?
The canonical SMILES for CID 123867072 is [B]C1(c2nnc(C)s2)CCCCCCCC1.
What is the InChIKey of CID 123867072?
The InChIKey is SRKBVJSMSNMVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BN2S/c1-10-14-15-11(16-10)12(13)8-6-4-2-3-5-7-9-12/h2-9H2,1H3.
What are the key properties of CID 123867072?
CID 123867072 has a molecular weight of 234.18 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123867072 is sourced from PubChem (CID 123867072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).