4-(isothiocyanatomethyl)-5-methyl-1H-imidazole

C6H7N3S — CID 130993961

IUPAC4-(isothiocyanatomethyl)-5-methyl-1H-imidazole
SMILESCc1[nH]cnc1CN=C=S
InChIInChI=1S/C6H7N3S/c1-5-6(2-7-4-10)9-3-8-5/h3H,2H2,1H3,(H,8,9)
InChIKeyXABUWGNHTDMSCV-UHFFFAOYSA-N
MW153.21 g/mol
LogP1.32
Rot. Bonds2

About 4-(isothiocyanatomethyl)-5-methyl-1H-imidazole

4-(isothiocyanatomethyl)-5-methyl-1H-imidazole (PubChem CID 130993961) has the molecular formula C6H7N3S and a molecular weight of 153.21 g/mol. Its IUPAC name is 4-(isothiocyanatomethyl)-5-methyl-1H-imidazole.

Molecular Properties

Compound Name4-(isothiocyanatomethyl)-5-methyl-1H-imidazole
PubChem CID130993961
Molecular FormulaC6H7N3S
Molecular Weight153.21 g/mol
Exact Mass153.04
IUPAC Name4-(isothiocyanatomethyl)-5-methyl-1H-imidazole
SMILESCc1[nH]cnc1CN=C=S
InChIInChI=1S/C6H7N3S/c1-5-6(2-7-4-10)9-3-8-5/h3H,2H2,1H3,(H,8,9)
InChIKeyXABUWGNHTDMSCV-UHFFFAOYSA-N
XLogP1.32
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.21
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(isothiocyanatomethyl)-5-methyl-1H-imidazole?
The IUPAC name of 4-(isothiocyanatomethyl)-5-methyl-1H-imidazole (CID 130993961) is 4-(isothiocyanatomethyl)-5-methyl-1H-imidazole.
What is the SMILES notation for 4-(isothiocyanatomethyl)-5-methyl-1H-imidazole?
The canonical SMILES for 4-(isothiocyanatomethyl)-5-methyl-1H-imidazole is Cc1[nH]cnc1CN=C=S.
What is the InChIKey of 4-(isothiocyanatomethyl)-5-methyl-1H-imidazole?
The InChIKey is XABUWGNHTDMSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3S/c1-5-6(2-7-4-10)9-3-8-5/h3H,2H2,1H3,(H,8,9).
What are the key properties of 4-(isothiocyanatomethyl)-5-methyl-1H-imidazole?
4-(isothiocyanatomethyl)-5-methyl-1H-imidazole has a molecular weight of 153.21 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(isothiocyanatomethyl)-5-methyl-1H-imidazole is sourced from PubChem (CID 130993961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).