CID 89301281

C9H9BN2S — CID 89301281

IUPAC—
SMILES[B]c1cc(C)c2nc(N)sc2c1C
InChIInChI=1S/C9H9BN2S/c1-4-3-6(10)5(2)8-7(4)12-9(11)13-8/h3H,1-2H3,(H2,11,12)
InChIKeyALTLXWDLRGJXAE-UHFFFAOYSA-N
MW188.06 g/mol
LogP1.29
Rot. Bonds

About CID 89301281

CID 89301281 (PubChem CID 89301281) has the molecular formula C9H9BN2S and a molecular weight of 188.06 g/mol.

Molecular Properties

Compound NameCID 89301281
PubChem CID89301281
Molecular FormulaC9H9BN2S
Molecular Weight188.06 g/mol
Exact Mass188.06
IUPAC Name—
SMILES[B]c1cc(C)c2nc(N)sc2c1C
InChIInChI=1S/C9H9BN2S/c1-4-3-6(10)5(2)8-7(4)12-9(11)13-8/h3H,1-2H3,(H2,11,12)
InChIKeyALTLXWDLRGJXAE-UHFFFAOYSA-N
XLogP1.29
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.06
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-6-methylbenzothiazole
CID 17335
Ska-31
CID 94880
2-Amino-4-methylbenzothiazole
CID 15132
2-Amino-5,6-dimethylbenzothiazole
CID 34757
6-Ethyl-1,3-benzothiazol-2-amine
CID 773093
4,6-Dimethyl-2-benzothiazolamine
CID 46372
5,7-Dimethyl-1,3-benzothiazol-2-amine
CID 2049896
6-Isopropyl-benzothiazol-2-ylamine
CID 600983
2-Benzothiazolamine, 4-(trifluoromethyl)-
CID 108937
2-Amino-4,7-dimethylbenzothiazole
CID 2049894
Benzothiazole, 2-hydrazinyl-4-methyl-
CID 88394
Benzothiazol-2-yl-o-tolyl-amine
CID 2360617

Frequently Asked Questions

What is the IUPAC name of CID 89301281?
The IUPAC name of CID 89301281 (CID 89301281) is not available.
What is the SMILES notation for CID 89301281?
The canonical SMILES for CID 89301281 is [B]c1cc(C)c2nc(N)sc2c1C.
What is the InChIKey of CID 89301281?
The InChIKey is ALTLXWDLRGJXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BN2S/c1-4-3-6(10)5(2)8-7(4)12-9(11)13-8/h3H,1-2H3,(H2,11,12).
What are the key properties of CID 89301281?
CID 89301281 has a molecular weight of 188.06 g/mol, XLogP of 1.29, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89301281 is sourced from PubChem (CID 89301281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).