CID 154666722

C23H37BN2O3S — CID 154666722

IUPAC—
SMILESCC(C)(O)C(C)(C)O.Cc1ccc(S)cc1.NC=O.[B]c1ccc(CCNC)cc1
InChIInChI=1S/C9H12BN.C7H8S.C6H14O2.CH3NO/c1-11-7-6-8-2-4-9(10)5-3-8;1-6-2-4-7(8)5-3-6;1-5(2,7)6(3,4)8;2-1-3/h2-5,11H,6-7H2,1H3;2-5,8H,1H3;7-8H,1-4H3;1H,(H2,2,3)
InChIKeyPFBJYHPYVUTNOX-UHFFFAOYSA-N
MW432.44 g/mol
LogP2.16
Rot. Bonds4

About CID 154666722

CID 154666722 (PubChem CID 154666722) has the molecular formula C23H37BN2O3S and a molecular weight of 432.44 g/mol.

Molecular Properties

Compound NameCID 154666722
PubChem CID154666722
Molecular FormulaC23H37BN2O3S
Molecular Weight432.44 g/mol
Exact Mass432.26
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O.Cc1ccc(S)cc1.NC=O.[B]c1ccc(CCNC)cc1
InChIInChI=1S/C9H12BN.C7H8S.C6H14O2.CH3NO/c1-11-7-6-8-2-4-9(10)5-3-8;1-6-2-4-7(8)5-3-6;1-5(2,7)6(3,4)8;2-1-3/h2-5,11H,6-7H2,1H3;2-5,8H,1H3;7-8H,1-4H3;1H,(H2,2,3)
InChIKeyPFBJYHPYVUTNOX-UHFFFAOYSA-N
XLogP2.16
TPSA95.58 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 52.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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ethyl N-[2-(4-methylphenyl)ethyl]carbamate
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ethane;N-methyl-2-(4-propylphenyl)ethanamine
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Frequently Asked Questions

What is the IUPAC name of CID 154666722?
The IUPAC name of CID 154666722 (CID 154666722) is not available.
What is the SMILES notation for CID 154666722?
The canonical SMILES for CID 154666722 is CC(C)(O)C(C)(C)O.Cc1ccc(S)cc1.NC=O.[B]c1ccc(CCNC)cc1.
What is the InChIKey of CID 154666722?
The InChIKey is PFBJYHPYVUTNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BN.C7H8S.C6H14O2.CH3NO/c1-11-7-6-8-2-4-9(10)5-3-8;1-6-2-4-7(8)5-3-6;1-5(2,7)6(3,4)8;2-1-3/h2-5,11H,6-7H2,1H3;2-5,8H,1H3;7-8H,1-4H3;1H,(H2,2,3).
What are the key properties of CID 154666722?
CID 154666722 has a molecular weight of 432.44 g/mol, XLogP of 2.16, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154666722 is sourced from PubChem (CID 154666722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).