CID 164907041

C13H25BN2S — CID 164907041

IUPAC—
SMILESCC.[B]C1(C)CCC2/C(=N/S)N(C)CCC2C1
InChIInChI=1S/C11H19BN2S.C2H6/c1-11(12)5-3-9-8(7-11)4-6-14(2)10(9)13-15;1-2/h8-9,15H,3-7H2,1-2H3;1-2H3/b13-10-;
InChIKeyQTBWQFMJWMDUHI-ALUHPYBCSA-N
MW252.24 g/mol
LogP3.35
Rot. Bonds

About CID 164907041

CID 164907041 (PubChem CID 164907041) has the molecular formula C13H25BN2S and a molecular weight of 252.24 g/mol.

Molecular Properties

Compound NameCID 164907041
PubChem CID164907041
Molecular FormulaC13H25BN2S
Molecular Weight252.24 g/mol
Exact Mass252.18
IUPAC Name—
SMILESCC.[B]C1(C)CCC2/C(=N/S)N(C)CCC2C1
InChIInChI=1S/C11H19BN2S.C2H6/c1-11(12)5-3-9-8(7-11)4-6-14(2)10(9)13-15;1-2/h8-9,15H,3-7H2,1-2H3;1-2H3/b13-10-;
InChIKeyQTBWQFMJWMDUHI-ALUHPYBCSA-N
XLogP3.35
TPSA15.60 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 164907041?
The IUPAC name of CID 164907041 (CID 164907041) is not available.
What is the SMILES notation for CID 164907041?
The canonical SMILES for CID 164907041 is CC.[B]C1(C)CCC2/C(=N/S)N(C)CCC2C1.
What is the InChIKey of CID 164907041?
The InChIKey is QTBWQFMJWMDUHI-ALUHPYBCSA-N. The full InChI is InChI=1S/C11H19BN2S.C2H6/c1-11(12)5-3-9-8(7-11)4-6-14(2)10(9)13-15;1-2/h8-9,15H,3-7H2,1-2H3;1-2H3/b13-10-;.
What are the key properties of CID 164907041?
CID 164907041 has a molecular weight of 252.24 g/mol, XLogP of 3.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164907041 is sourced from PubChem (CID 164907041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).