CID 59645358

C5H7BN2S — CID 59645358

IUPAC—
SMILES[B]C(C)c1c[nH]c(=S)[nH]1
InChIInChI=1S/C5H7BN2S/c1-3(6)4-2-7-5(9)8-4/h2-3H,1H3,(H2,7,8,9)
InChIKeyBFJIGGYDDGPISW-UHFFFAOYSA-N
MW138.00 g/mol
LogP1.30
Rot. Bonds1

About CID 59645358

CID 59645358 (PubChem CID 59645358) has the molecular formula C5H7BN2S and a molecular weight of 138.00 g/mol.

Molecular Properties

Compound NameCID 59645358
PubChem CID59645358
Molecular FormulaC5H7BN2S
Molecular Weight138.00 g/mol
Exact Mass138.04
IUPAC Name—
SMILES[B]C(C)c1c[nH]c(=S)[nH]1
InChIInChI=1S/C5H7BN2S/c1-3(6)4-2-7-5(9)8-4/h2-3H,1H3,(H2,7,8,9)
InChIKeyBFJIGGYDDGPISW-UHFFFAOYSA-N
XLogP1.30
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.00
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 59645358?
The IUPAC name of CID 59645358 (CID 59645358) is not available.
What is the SMILES notation for CID 59645358?
The canonical SMILES for CID 59645358 is [B]C(C)c1c[nH]c(=S)[nH]1.
What is the InChIKey of CID 59645358?
The InChIKey is BFJIGGYDDGPISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BN2S/c1-3(6)4-2-7-5(9)8-4/h2-3H,1H3,(H2,7,8,9).
What are the key properties of CID 59645358?
CID 59645358 has a molecular weight of 138.00 g/mol, XLogP of 1.30, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59645358 is sourced from PubChem (CID 59645358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).