CID 153343161

C6H7BN2O2S — CID 153343161

IUPAC—
SMILES[B]N1C(=O)C(C)C(=O)N(C)C1=S
InChIInChI=1S/C6H7BN2O2S/c1-3-4(10)8(2)6(12)9(7)5(3)11/h3H,1-2H3
InChIKeyLODWNQAMBJAIAX-UHFFFAOYSA-N
MW182.01 g/mol
LogP-0.71
Rot. Bonds

About CID 153343161

CID 153343161 (PubChem CID 153343161) has the molecular formula C6H7BN2O2S and a molecular weight of 182.01 g/mol.

Molecular Properties

Compound NameCID 153343161
PubChem CID153343161
Molecular FormulaC6H7BN2O2S
Molecular Weight182.01 g/mol
Exact Mass182.03
IUPAC Name—
SMILES[B]N1C(=O)C(C)C(=O)N(C)C1=S
InChIInChI=1S/C6H7BN2O2S/c1-3-4(10)8(2)6(12)9(7)5(3)11/h3H,1-2H3
InChIKeyLODWNQAMBJAIAX-UHFFFAOYSA-N
XLogP-0.71
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.01
LogP ≤ 5-0.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;1,3,5-trimethyl-1,3-diazinane-2,4,6-trione
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CID 59065440
1,3,5-trimethyl-6-sulfanylidene-1,3-diazinane-2,4-dione
CID 87802390
(7aS)-2-methyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
CID 41097902
1,3,5,5-tetramethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 12636592
calcium;dibutylstannane;hydride;1,3,5-trimethyl-1,3-diazinane-2,4,6-trione
CID 175609484
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CID 87999162
1-benzyl-3,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 86189185
1,3,4-trimethyl-6-methylidenepiperazine-2,5-dione
CID 10899077
(3S)-1,3-dimethyl-2-oxo-3H-indole-5-carboxylic acid
CID 98586131
6-hydroxy-1,3-dimethyl-3H-indol-2-one
CID 19692931
1-cyclohexyl-3-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 154276962

Frequently Asked Questions

What is the IUPAC name of CID 153343161?
The IUPAC name of CID 153343161 (CID 153343161) is not available.
What is the SMILES notation for CID 153343161?
The canonical SMILES for CID 153343161 is [B]N1C(=O)C(C)C(=O)N(C)C1=S.
What is the InChIKey of CID 153343161?
The InChIKey is LODWNQAMBJAIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BN2O2S/c1-3-4(10)8(2)6(12)9(7)5(3)11/h3H,1-2H3.
What are the key properties of CID 153343161?
CID 153343161 has a molecular weight of 182.01 g/mol, XLogP of -0.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153343161 is sourced from PubChem (CID 153343161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).