3,4-dimethyl-N-[(3-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine

C12H12N4O2S — CID 1498076

IUPAC3,4-dimethyl-N-[(3-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESCc1csc(=NN=Cc2cccc([N+](=O)[O-])c2)n1C
InChIInChI=1S/C12H12N4O2S/c1-9-8-19-12(15(9)2)14-13-7-10-4-3-5-11(6-10)16(17)18/h3-8H,1-2H3
InChIKeyYBLLNSPMBRTTHF-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.24
Rot. Bonds3

About 3,4-dimethyl-N-[(3-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine

3,4-dimethyl-N-[(3-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 1498076) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 3,4-dimethyl-N-[(3-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3,4-dimethyl-N-[(3-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID1498076
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name3,4-dimethyl-N-[(3-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESCc1csc(=NN=Cc2cccc([N+](=O)[O-])c2)n1C
InChIInChI=1S/C12H12N4O2S/c1-9-8-19-12(15(9)2)14-13-7-10-4-3-5-11(6-10)16(17)18/h3-8H,1-2H3
InChIKeyYBLLNSPMBRTTHF-UHFFFAOYSA-N
XLogP2.24
TPSA72.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

N-[(3-nitrophenyl)methylideneamino]propan-2-imine
CID 778583
3-methyl-4-(4-nitrophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 1498055
N-[(4-fluorophenyl)methylideneamino]-4-(3-nitrophenyl)-3-phenyl-1,3-thiazol-2-imine
CID 4647446
5-methyl-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135514857
(2Z)-5-methyl-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135856372
(2E,5S)-3-tert-butyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 6977052
2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135909095
2-[(3-nitrophenyl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 4275292
(2Z,5R)-5-methyl-3-[(2-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 7412190
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
(2Z,5S)-3-benzyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 6885036
1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 6280519

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[(3-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of 3,4-dimethyl-N-[(3-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine (CID 1498076) is 3,4-dimethyl-N-[(3-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for 3,4-dimethyl-N-[(3-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for 3,4-dimethyl-N-[(3-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine is Cc1csc(=NN=Cc2cccc([N+](=O)[O-])c2)n1C.
What is the InChIKey of 3,4-dimethyl-N-[(3-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is YBLLNSPMBRTTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-9-8-19-12(15(9)2)14-13-7-10-4-3-5-11(6-10)16(17)18/h3-8H,1-2H3.
What are the key properties of 3,4-dimethyl-N-[(3-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine?
3,4-dimethyl-N-[(3-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 276.32 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[(3-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 1498076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).