2-[[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(cyanomethyl)amino]acetonitrile

C10H8BrN5S — CID 107079203

IUPAC2-[[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)c1nc2sccn2c1CBr
InChIInChI=1S/C10H8BrN5S/c11-7-8-9(15(3-1-12)4-2-13)14-10-16(8)5-6-17-10/h5-6H,3-4,7H2
InChIKeyPBHIZNBRUPMKFG-UHFFFAOYSA-N
MW310.18 g/mol
LogP2.14
Rot. Bonds4

About 2-[[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(cyanomethyl)amino]acetonitrile

2-[[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(cyanomethyl)amino]acetonitrile (PubChem CID 107079203) has the molecular formula C10H8BrN5S and a molecular weight of 310.18 g/mol. Its IUPAC name is 2-[[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(cyanomethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(cyanomethyl)amino]acetonitrile
PubChem CID107079203
Molecular FormulaC10H8BrN5S
Molecular Weight310.18 g/mol
Exact Mass308.97
IUPAC Name2-[[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)c1nc2sccn2c1CBr
InChIInChI=1S/C10H8BrN5S/c11-7-8-9(15(3-1-12)4-2-13)14-10-16(8)5-6-17-10/h5-6H,3-4,7H2
InChIKeyPBHIZNBRUPMKFG-UHFFFAOYSA-N
XLogP2.14
TPSA68.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(2-methylpropyl)amino]propanenitrile
CID 107082308
5-(bromomethyl)-N,N-bis(2-methylpropyl)imidazo[2,1-b][1,3]thiazol-6-amine
CID 107080878
2-[cyanomethyl-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)amino]acetonitrile
CID 43475589
5-(bromomethyl)-N-methyl-N-(3-methylbutyl)imidazo[2,1-b][1,3]thiazol-6-amine
CID 107081163
5-(bromomethyl)-N-methyl-N-pentan-2-ylimidazo[2,1-b][1,3]thiazol-6-amine
CID 107080468
3-[[5-(hydroxymethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(2-methoxyethyl)amino]propanenitrile
CID 63285602
5-(bromomethyl)-N-(4-methoxyphenyl)-N-methylimidazo[2,1-b][1,3]thiazol-6-amine
CID 107082506
5-(bromomethyl)-N-[(2-bromophenyl)methyl]-N-methylimidazo[2,1-b][1,3]thiazol-6-amine
CID 107081020
5-(bromomethyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]imidazo[2,1-b][1,3]thiazol-6-amine
CID 107083765
5-(bromomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)imidazo[2,1-b][1,3]thiazol-6-amine
CID 107082047
5-(aminomethyl)-N,N-dipropylimidazo[2,1-b][1,3]thiazol-6-amine
CID 43476275
5-(bromomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]imidazo[2,1-b][1,3]thiazol-6-amine
CID 107084387

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(cyanomethyl)amino]acetonitrile?
The IUPAC name of 2-[[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(cyanomethyl)amino]acetonitrile (CID 107079203) is 2-[[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(cyanomethyl)amino]acetonitrile.
What is the SMILES notation for 2-[[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(cyanomethyl)amino]acetonitrile?
The canonical SMILES for 2-[[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(cyanomethyl)amino]acetonitrile is N#CCN(CC#N)c1nc2sccn2c1CBr.
What is the InChIKey of 2-[[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(cyanomethyl)amino]acetonitrile?
The InChIKey is PBHIZNBRUPMKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN5S/c11-7-8-9(15(3-1-12)4-2-13)14-10-16(8)5-6-17-10/h5-6H,3-4,7H2.
What are the key properties of 2-[[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(cyanomethyl)amino]acetonitrile?
2-[[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(cyanomethyl)amino]acetonitrile has a molecular weight of 310.18 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 107079203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).