CID 59109308

C3H5BN2OS — CID 59109308

IUPAC—
SMILES[B]C(=O)NCC(N)=S
InChIInChI=1S/C3H5BN2OS/c4-3(7)6-1-2(5)8/h1H2,(H2,5,8)(H,6,7)
InChIKeyLEVLQVKQWOCUOX-UHFFFAOYSA-N
MW127.97 g/mol
LogP-0.85
Rot. Bonds2

About CID 59109308

CID 59109308 (PubChem CID 59109308) has the molecular formula C3H5BN2OS and a molecular weight of 127.97 g/mol.

Molecular Properties

Compound NameCID 59109308
PubChem CID59109308
Molecular FormulaC3H5BN2OS
Molecular Weight127.97 g/mol
Exact Mass128.02
IUPAC Name—
SMILES[B]C(=O)NCC(N)=S
InChIInChI=1S/C3H5BN2OS/c4-3(7)6-1-2(5)8/h1H2,(H2,5,8)(H,6,7)
InChIKeyLEVLQVKQWOCUOX-UHFFFAOYSA-N
XLogP-0.85
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.97
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59109308?
The IUPAC name of CID 59109308 (CID 59109308) is not available.
What is the SMILES notation for CID 59109308?
The canonical SMILES for CID 59109308 is [B]C(=O)NCC(N)=S.
What is the InChIKey of CID 59109308?
The InChIKey is LEVLQVKQWOCUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5BN2OS/c4-3(7)6-1-2(5)8/h1H2,(H2,5,8)(H,6,7).
What are the key properties of CID 59109308?
CID 59109308 has a molecular weight of 127.97 g/mol, XLogP of -0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59109308 is sourced from PubChem (CID 59109308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).