CID 59645357

C7H11BN2S — CID 59645357

IUPAC—
SMILES[B]C(CCC)c1c[nH]c(=S)[nH]1
InChIInChI=1S/C7H11BN2S/c1-2-3-5(8)6-4-9-7(11)10-6/h4-5H,2-3H2,1H3,(H2,9,10,11)
InChIKeyNCSVZIONUZNDDM-UHFFFAOYSA-N
MW166.06 g/mol
LogP2.08
Rot. Bonds3

About CID 59645357

CID 59645357 (PubChem CID 59645357) has the molecular formula C7H11BN2S and a molecular weight of 166.06 g/mol.

Molecular Properties

Compound NameCID 59645357
PubChem CID59645357
Molecular FormulaC7H11BN2S
Molecular Weight166.06 g/mol
Exact Mass166.07
IUPAC Name—
SMILES[B]C(CCC)c1c[nH]c(=S)[nH]1
InChIInChI=1S/C7H11BN2S/c1-2-3-5(8)6-4-9-7(11)10-6/h4-5H,2-3H2,1H3,(H2,9,10,11)
InChIKeyNCSVZIONUZNDDM-UHFFFAOYSA-N
XLogP2.08
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.06
LogP ≤ 52.08
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'}

Analyze CID 59645357 with MolForge

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

Launch Full Analysis

Related Compounds

4-(3-aminopropyl)-2,3-dihydro-1H-imidazole-2-thione hydrochloride
CID 86621794
4-Propyl-1,3-dihydroimidazole-2-thione
CID 12551762
4-ethyl-1H-imidazole-2-thiol
CID 20259031
2H-imidazole-2-thione, 1,3-dihydro-4-(2-methylpropyl)-
CID 59822316
4-(3-aminopropyl)-1H-imidazole-2-thiol
CID 15294717
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
3-hexyl-4-propyl-1H-imidazole-2-thione
CID 23319745
3-hexyl-5-propyl-1H-imidazole-2-thione
CID 23319748
3-methyl-4-propyl-1H-imidazole-2-thione
CID 54152513
CID 59645356
CID 59645356

Frequently Asked Questions

What is the IUPAC name of CID 59645357?
The IUPAC name of CID 59645357 (CID 59645357) is not available.
What is the SMILES notation for CID 59645357?
The canonical SMILES for CID 59645357 is [B]C(CCC)c1c[nH]c(=S)[nH]1.
What is the InChIKey of CID 59645357?
The InChIKey is NCSVZIONUZNDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BN2S/c1-2-3-5(8)6-4-9-7(11)10-6/h4-5H,2-3H2,1H3,(H2,9,10,11).
What are the key properties of CID 59645357?
CID 59645357 has a molecular weight of 166.06 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59645357 is sourced from PubChem (CID 59645357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).