CID 59645356

C6H9BN2S — CID 59645356

IUPAC—
SMILES[B]C(CC)c1c[nH]c(=S)[nH]1
InChIInChI=1S/C6H9BN2S/c1-2-4(7)5-3-8-6(10)9-5/h3-4H,2H2,1H3,(H2,8,9,10)
InChIKeyXNXHJPPYKSUOTL-UHFFFAOYSA-N
MW152.03 g/mol
LogP1.69
Rot. Bonds2

About CID 59645356

CID 59645356 (PubChem CID 59645356) has the molecular formula C6H9BN2S and a molecular weight of 152.03 g/mol.

Molecular Properties

Compound NameCID 59645356
PubChem CID59645356
Molecular FormulaC6H9BN2S
Molecular Weight152.03 g/mol
Exact Mass152.06
IUPAC Name—
SMILES[B]C(CC)c1c[nH]c(=S)[nH]1
InChIInChI=1S/C6H9BN2S/c1-2-4(7)5-3-8-6(10)9-5/h3-4H,2H2,1H3,(H2,8,9,10)
InChIKeyXNXHJPPYKSUOTL-UHFFFAOYSA-N
XLogP1.69
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.03
LogP ≤ 51.69
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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Related Compounds

4-(3-aminopropyl)-2,3-dihydro-1H-imidazole-2-thione hydrochloride
CID 86621794
2-Mercaptohistamine hydrochloride
CID 54609696
4-(2-Aminoethyl)-1,3-dihydro-2H-imidazole-2-thione
CID 4273962
4-Propyl-1,3-dihydroimidazole-2-thione
CID 12551762
4-ethyl-1H-imidazole-2-thiol
CID 20259031
Isopropylimidazole-2-thione
CID 5372663
2H-imidazole-2-thione, 1,3-dihydro-4-(2-methylpropyl)-
CID 59822316
4-(3-aminopropyl)-1H-imidazole-2-thiol
CID 15294717
4-[2-(Dimethylamino)ethyl]-1,3-dihydroimidazole-2-thione
CID 18787900
4-Pentan-3-yl-1,3-dihydroimidazole-2-thione
CID 20361671
4-Butan-2-yl-1,3-dihydroimidazole-2-thione
CID 20361674
4-butyl-3-methyl-1H-imidazole-2-thione
CID 23202686

Frequently Asked Questions

What is the IUPAC name of CID 59645356?
The IUPAC name of CID 59645356 (CID 59645356) is not available.
What is the SMILES notation for CID 59645356?
The canonical SMILES for CID 59645356 is [B]C(CC)c1c[nH]c(=S)[nH]1.
What is the InChIKey of CID 59645356?
The InChIKey is XNXHJPPYKSUOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BN2S/c1-2-4(7)5-3-8-6(10)9-5/h3-4H,2H2,1H3,(H2,8,9,10).
What are the key properties of CID 59645356?
CID 59645356 has a molecular weight of 152.03 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59645356 is sourced from PubChem (CID 59645356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).