5-(isothiocyanatomethyl)-2,4-dimethyl-1,3-thiazole

C7H8N2S2 — CID 131081581

IUPAC5-(isothiocyanatomethyl)-2,4-dimethyl-1,3-thiazole
SMILESCc1nc(C)c(CN=C=S)s1
InChIInChI=1S/C7H8N2S2/c1-5-7(3-8-4-10)11-6(2)9-5/h3H2,1-2H3
InChIKeyRXBZVXHAOXJXCH-UHFFFAOYSA-N
MW184.29 g/mol
LogP2.36
Rot. Bonds2

About 5-(isothiocyanatomethyl)-2,4-dimethyl-1,3-thiazole

5-(isothiocyanatomethyl)-2,4-dimethyl-1,3-thiazole (PubChem CID 131081581) has the molecular formula C7H8N2S2 and a molecular weight of 184.29 g/mol. Its IUPAC name is 5-(isothiocyanatomethyl)-2,4-dimethyl-1,3-thiazole.

Molecular Properties

Compound Name5-(isothiocyanatomethyl)-2,4-dimethyl-1,3-thiazole
PubChem CID131081581
Molecular FormulaC7H8N2S2
Molecular Weight184.29 g/mol
Exact Mass184.01
IUPAC Name5-(isothiocyanatomethyl)-2,4-dimethyl-1,3-thiazole
SMILESCc1nc(C)c(CN=C=S)s1
InChIInChI=1S/C7H8N2S2/c1-5-7(3-8-4-10)11-6(2)9-5/h3H2,1-2H3
InChIKeyRXBZVXHAOXJXCH-UHFFFAOYSA-N
XLogP2.36
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.29
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-(isothiocyanatomethyl)-2,4-dimethyl-1,3-thiazole?
The IUPAC name of 5-(isothiocyanatomethyl)-2,4-dimethyl-1,3-thiazole (CID 131081581) is 5-(isothiocyanatomethyl)-2,4-dimethyl-1,3-thiazole.
What is the SMILES notation for 5-(isothiocyanatomethyl)-2,4-dimethyl-1,3-thiazole?
The canonical SMILES for 5-(isothiocyanatomethyl)-2,4-dimethyl-1,3-thiazole is Cc1nc(C)c(CN=C=S)s1.
What is the InChIKey of 5-(isothiocyanatomethyl)-2,4-dimethyl-1,3-thiazole?
The InChIKey is RXBZVXHAOXJXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2S2/c1-5-7(3-8-4-10)11-6(2)9-5/h3H2,1-2H3.
What are the key properties of 5-(isothiocyanatomethyl)-2,4-dimethyl-1,3-thiazole?
5-(isothiocyanatomethyl)-2,4-dimethyl-1,3-thiazole has a molecular weight of 184.29 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(isothiocyanatomethyl)-2,4-dimethyl-1,3-thiazole is sourced from PubChem (CID 131081581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).