2-(chloromethyl)-1H-thieno[3,4-d]imidazole

C6H5ClN2S — CID 22065996

IUPAC2-(chloromethyl)-1H-thieno[3,4-d]imidazole
SMILESClCc1nc2cscc2[nH]1
InChIInChI=1S/C6H5ClN2S/c7-1-6-8-4-2-10-3-5(4)9-6/h2-3H,1H2,(H,8,9)
InChIKeyYJDRLCROQGISEE-UHFFFAOYSA-N
MW172.64 g/mol
LogP2.36
Rot. Bonds1

About 2-(chloromethyl)-1H-thieno[3,4-d]imidazole

2-(chloromethyl)-1H-thieno[3,4-d]imidazole (PubChem CID 22065996) has the molecular formula C6H5ClN2S and a molecular weight of 172.64 g/mol. Its IUPAC name is 2-(chloromethyl)-1H-thieno[3,4-d]imidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1H-thieno[3,4-d]imidazole
PubChem CID22065996
Molecular FormulaC6H5ClN2S
Molecular Weight172.64 g/mol
Exact Mass171.99
IUPAC Name2-(chloromethyl)-1H-thieno[3,4-d]imidazole
SMILESClCc1nc2cscc2[nH]1
InChIInChI=1S/C6H5ClN2S/c7-1-6-8-4-2-10-3-5(4)9-6/h2-3H,1H2,(H,8,9)
InChIKeyYJDRLCROQGISEE-UHFFFAOYSA-N
XLogP2.36
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.64
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-undecyl-1H-thieno[3,4-d]imidazole
CID 21199937
2-heptadecyl-1H-thieno[3,4-d]imidazole
CID 21200021
1H-thieno[3,4-d]imidazole-2-carbaldehyde
CID 45083740
2-(chloromethyl)-5,6-diiodo-1H-benzimidazole
CID 118176409
2-(chloromethyl)-4,5,6,7-tetradeuterio-1H-benzimidazole
CID 162702140
2,7-bis(chloromethyl)-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione
CID 135437105
6-bromo-2-(chloromethyl)-1H-benzimidazole;dihydrochloride
CID 154729465
2-(chloromethyl)-5,6-dimethoxy-1H-benzimidazole;hydrochloride
CID 75481538
2-(chloromethyl)-6-ethyl-1H-benzimidazole
CID 14096341
2-(chloromethyl)-4,6-dimethyl-1H-benzimidazole
CID 82007491
[3-chloro-2-(1H-thieno[3,4-d]imidazol-2-yl)phenyl]methanamine
CID 174508897
2-tetradecan-2-yl-1H-thieno[3,4-d]imidazole
CID 91357795

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1H-thieno[3,4-d]imidazole?
The IUPAC name of 2-(chloromethyl)-1H-thieno[3,4-d]imidazole (CID 22065996) is 2-(chloromethyl)-1H-thieno[3,4-d]imidazole.
What is the SMILES notation for 2-(chloromethyl)-1H-thieno[3,4-d]imidazole?
The canonical SMILES for 2-(chloromethyl)-1H-thieno[3,4-d]imidazole is ClCc1nc2cscc2[nH]1.
What is the InChIKey of 2-(chloromethyl)-1H-thieno[3,4-d]imidazole?
The InChIKey is YJDRLCROQGISEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2S/c7-1-6-8-4-2-10-3-5(4)9-6/h2-3H,1H2,(H,8,9).
What are the key properties of 2-(chloromethyl)-1H-thieno[3,4-d]imidazole?
2-(chloromethyl)-1H-thieno[3,4-d]imidazole has a molecular weight of 172.64 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1H-thieno[3,4-d]imidazole is sourced from PubChem (CID 22065996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).