2-[1-[(2-bromo-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]acetonitrile

C9H9BrN4S — CID 71418755

IUPAC2-[1-[(2-bromo-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]acetonitrile
SMILESN#CC=C1NCCN1Cc1cnc(Br)s1
InChIInChI=1S/C9H9BrN4S/c10-9-13-5-7(15-9)6-14-4-3-12-8(14)1-2-11/h1,5,12H,3-4,6H2
InChIKeyMMCSIAWHMTWTHC-UHFFFAOYSA-N
MW285.17 g/mol
LogP1.68
Rot. Bonds2

About 2-[1-[(2-bromo-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]acetonitrile

2-[1-[(2-bromo-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]acetonitrile (PubChem CID 71418755) has the molecular formula C9H9BrN4S and a molecular weight of 285.17 g/mol. Its IUPAC name is 2-[1-[(2-bromo-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]acetonitrile.

Molecular Properties

Compound Name2-[1-[(2-bromo-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]acetonitrile
PubChem CID71418755
Molecular FormulaC9H9BrN4S
Molecular Weight285.17 g/mol
Exact Mass283.97
IUPAC Name2-[1-[(2-bromo-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]acetonitrile
SMILESN#CC=C1NCCN1Cc1cnc(Br)s1
InChIInChI=1S/C9H9BrN4S/c10-9-13-5-7(15-9)6-14-4-3-12-8(14)1-2-11/h1,5,12H,3-4,6H2
InChIKeyMMCSIAWHMTWTHC-UHFFFAOYSA-N
XLogP1.68
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-bromo-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]acetonitrile?
The IUPAC name of 2-[1-[(2-bromo-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]acetonitrile (CID 71418755) is 2-[1-[(2-bromo-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]acetonitrile.
What is the SMILES notation for 2-[1-[(2-bromo-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]acetonitrile?
The canonical SMILES for 2-[1-[(2-bromo-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]acetonitrile is N#CC=C1NCCN1Cc1cnc(Br)s1.
What is the InChIKey of 2-[1-[(2-bromo-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]acetonitrile?
The InChIKey is MMCSIAWHMTWTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4S/c10-9-13-5-7(15-9)6-14-4-3-12-8(14)1-2-11/h1,5,12H,3-4,6H2.
What are the key properties of 2-[1-[(2-bromo-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]acetonitrile?
2-[1-[(2-bromo-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]acetonitrile has a molecular weight of 285.17 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-bromo-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]acetonitrile is sourced from PubChem (CID 71418755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).