CID 149337561

C11H19BN2S — CID 149337561

IUPAC—
SMILES[B]C1(C)CCCC2C(C1)S/C(=N\C)N2C
InChIInChI=1S/C11H19BN2S/c1-11(12)6-4-5-8-9(7-11)15-10(13-2)14(8)3/h8-9H,4-7H2,1-3H3/b13-10-
InChIKeyMTNXQCKNJLIAEE-RAXLEYEMSA-N
MW222.17 g/mol
LogP2.31
Rot. Bonds

About CID 149337561

CID 149337561 (PubChem CID 149337561) has the molecular formula C11H19BN2S and a molecular weight of 222.17 g/mol.

Molecular Properties

Compound NameCID 149337561
PubChem CID149337561
Molecular FormulaC11H19BN2S
Molecular Weight222.17 g/mol
Exact Mass222.14
IUPAC Name—
SMILES[B]C1(C)CCCC2C(C1)S/C(=N\C)N2C
InChIInChI=1S/C11H19BN2S/c1-11(12)6-4-5-8-9(7-11)15-10(13-2)14(8)3/h8-9H,4-7H2,1-3H3/b13-10-
InChIKeyMTNXQCKNJLIAEE-RAXLEYEMSA-N
XLogP2.31
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 147424819
CID 147424819
N,3-dimethyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]thiazol-2-imine
CID 147739956
N,3,7-trimethyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]thiazol-2-imine
CID 155448831
CID 173890807
CID 173890807
CID 173965248
CID 173965248
CID 174023907
CID 174023907
CID 174045172
CID 174045172

Frequently Asked Questions

What is the IUPAC name of CID 149337561?
The IUPAC name of CID 149337561 (CID 149337561) is not available.
What is the SMILES notation for CID 149337561?
The canonical SMILES for CID 149337561 is [B]C1(C)CCCC2C(C1)S/C(=N\C)N2C.
What is the InChIKey of CID 149337561?
The InChIKey is MTNXQCKNJLIAEE-RAXLEYEMSA-N. The full InChI is InChI=1S/C11H19BN2S/c1-11(12)6-4-5-8-9(7-11)15-10(13-2)14(8)3/h8-9H,4-7H2,1-3H3/b13-10-.
What are the key properties of CID 149337561?
CID 149337561 has a molecular weight of 222.17 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 149337561 is sourced from PubChem (CID 149337561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).