CID 90152449

C16H27BN4O2S — CID 90152449

IUPAC—
SMILES[B][C@@H]1CCCN1C(=S)[C@H](C)NC(=O)[C@@H]1CCCCN1C(=O)CNC
InChIInChI=1S/C16H27BN4O2S/c1-11(16(24)21-9-5-7-13(21)17)19-15(23)12-6-3-4-8-20(12)14(22)10-18-2/h11-13,18H,3-10H2,1-2H3,(H,19,23)/t11-,12-,13-/m0/s1
InChIKeyQPXHXQAPUJWWPL-AVGNSLFASA-N
MW350.30 g/mol
LogP0.01
Rot. Bonds5

About CID 90152449

CID 90152449 (PubChem CID 90152449) has the molecular formula C16H27BN4O2S and a molecular weight of 350.30 g/mol.

Molecular Properties

Compound NameCID 90152449
PubChem CID90152449
Molecular FormulaC16H27BN4O2S
Molecular Weight350.30 g/mol
Exact Mass350.19
IUPAC Name—
SMILES[B][C@@H]1CCCN1C(=S)[C@H](C)NC(=O)[C@@H]1CCCCN1C(=O)CNC
InChIInChI=1S/C16H27BN4O2S/c1-11(16(24)21-9-5-7-13(21)17)19-15(23)12-6-3-4-8-20(12)14(22)10-18-2/h11-13,18H,3-10H2,1-2H3,(H,19,23)/t11-,12-,13-/m0/s1
InChIKeyQPXHXQAPUJWWPL-AVGNSLFASA-N
XLogP0.01
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 90152449 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 90152449?
The IUPAC name of CID 90152449 (CID 90152449) is not available.
What is the SMILES notation for CID 90152449?
The canonical SMILES for CID 90152449 is [B][C@@H]1CCCN1C(=S)[C@H](C)NC(=O)[C@@H]1CCCCN1C(=O)CNC.
What is the InChIKey of CID 90152449?
The InChIKey is QPXHXQAPUJWWPL-AVGNSLFASA-N. The full InChI is InChI=1S/C16H27BN4O2S/c1-11(16(24)21-9-5-7-13(21)17)19-15(23)12-6-3-4-8-20(12)14(22)10-18-2/h11-13,18H,3-10H2,1-2H3,(H,19,23)/t11-,12-,13-/m0/s1.
What are the key properties of CID 90152449?
CID 90152449 has a molecular weight of 350.30 g/mol, XLogP of 0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90152449 is sourced from PubChem (CID 90152449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).