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

C14H17N3O2S — CID 23741646

IUPAC3-butyl-4-methyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine
SMILESCCCCn1c(C)cs/c1=N\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O2S/c1-3-4-9-16-11(2)10-20-14(16)15-12-7-5-6-8-13(12)17(18)19/h5-8,10H,3-4,9H2,1-2H3/b15-14-
InChIKeyFVDNJWFAIOFPNH-PFONDFGASA-N
MW291.38 g/mol
LogP3.80
Rot. Bonds5

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

3-butyl-4-methyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23741646) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 3-butyl-4-methyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-butyl-4-methyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine
PubChem CID23741646
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name3-butyl-4-methyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine
SMILESCCCCn1c(C)cs/c1=N\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O2S/c1-3-4-9-16-11(2)10-20-14(16)15-12-7-5-6-8-13(12)17(18)19/h5-8,10H,3-4,9H2,1-2H3/b15-14-
InChIKeyFVDNJWFAIOFPNH-PFONDFGASA-N
XLogP3.80
TPSA60.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 53.80
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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Related Compounds

ethyl 4-[2-(2-nitrophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]butanoate
CID 23935863
3-(2-ethylhexyl)-4-naphthalen-1-yl-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23768420
3-butyl-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine
CID 3479785
N,N-diethyl-3-(4-methyl-2-phenylimino-1,3-thiazol-3-yl)propan-1-amine
CID 23996772
4-methyl-N-(2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine
CID 7614930
1-butyl-3-nitro-2,5-dithiophen-2-ylpyrrole
CID 10616589
4-(1-benzofuran-2-yl)-3-[(4-fluorophenyl)methyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23911040
3-(5-methylhexan-2-yl)-N-(2-nitrophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23769735
4-methyl-3-(3-methylbutyl)-N-phenyl-1,3-thiazol-2-imine
CID 56972563
3-(furan-2-ylmethyl)-N-(2-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
CID 23906223
4-(4-cyclohexylphenyl)-N-(2-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine
CID 23821694
4-butyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-imine
CID 174447038

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-methyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-butyl-4-methyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine (CID 23741646) is 3-butyl-4-methyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-butyl-4-methyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-butyl-4-methyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine is CCCCn1c(C)cs/c1=N\c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-butyl-4-methyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine?
The InChIKey is FVDNJWFAIOFPNH-PFONDFGASA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-3-4-9-16-11(2)10-20-14(16)15-12-7-5-6-8-13(12)17(18)19/h5-8,10H,3-4,9H2,1-2H3/b15-14-.
What are the key properties of 3-butyl-4-methyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine?
3-butyl-4-methyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 291.38 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-methyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23741646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).