4-butyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-imine

C18H25N3O2S — CID 174447038

IUPAC4-butyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-imine
SMILESCCCCc1cs/c(=N\c2ccc([N+](=O)[O-])cc2C)n1CC(C)C
InChIInChI=1S/C18H25N3O2S/c1-5-6-7-16-12-24-18(20(16)11-13(2)3)19-17-9-8-15(21(22)23)10-14(17)4/h8-10,12-13H,5-7,11H2,1-4H3/b19-18-
InChIKeyWSVSVVQPZIGQIZ-HNENSFHCSA-N
MW347.48 g/mol
LogP5.00
Rot. Bonds7

About 4-butyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-imine

4-butyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-imine (PubChem CID 174447038) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 4-butyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-butyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-imine
PubChem CID174447038
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name4-butyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-imine
SMILESCCCCc1cs/c(=N\c2ccc([N+](=O)[O-])cc2C)n1CC(C)C
InChIInChI=1S/C18H25N3O2S/c1-5-6-7-16-12-24-18(20(16)11-13(2)3)19-17-9-8-15(21(22)23)10-14(17)4/h8-10,12-13H,5-7,11H2,1-4H3/b19-18-
InChIKeyWSVSVVQPZIGQIZ-HNENSFHCSA-N
XLogP5.00
TPSA60.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-imine?
The IUPAC name of 4-butyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-imine (CID 174447038) is 4-butyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-butyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-imine?
The canonical SMILES for 4-butyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-imine is CCCCc1cs/c(=N\c2ccc([N+](=O)[O-])cc2C)n1CC(C)C.
What is the InChIKey of 4-butyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-imine?
The InChIKey is WSVSVVQPZIGQIZ-HNENSFHCSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-5-6-7-16-12-24-18(20(16)11-13(2)3)19-17-9-8-15(21(22)23)10-14(17)4/h8-10,12-13H,5-7,11H2,1-4H3/b19-18-.
What are the key properties of 4-butyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-imine?
4-butyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-imine has a molecular weight of 347.48 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 174447038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).