4-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate

C17H17N4O4S- — CID 7930368

IUPAC4-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(/C=N\NC(=S)Nc2c(C)cccc2C)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C17H18N4O4S/c1-10-5-4-6-11(2)15(10)19-17(26)20-18-9-12-7-13(21(23)24)16(22)14(8-12)25-3/h4-9,22H,1-3H3,(H2,19,20,26)/p-1/b18-9-
InChIKeyILLPUWRJFUHZGP-NVMNQCDNSA-M
MW373.41 g/mol
LogP2.61
Rot. Bonds5

About 4-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate

4-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate (PubChem CID 7930368) has the molecular formula C17H17N4O4S- and a molecular weight of 373.41 g/mol. Its IUPAC name is 4-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate.

Molecular Properties

Compound Name4-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
PubChem CID7930368
Molecular FormulaC17H17N4O4S-
Molecular Weight373.41 g/mol
Exact Mass373.10
IUPAC Name4-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(/C=N\NC(=S)Nc2c(C)cccc2C)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C17H18N4O4S/c1-10-5-4-6-11(2)15(10)19-17(26)20-18-9-12-7-13(21(23)24)16(22)14(8-12)25-3/h4-9,22H,1-3H3,(H2,19,20,26)/p-1/b18-9-
InChIKeyILLPUWRJFUHZGP-NVMNQCDNSA-M
XLogP2.61
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 135552116
4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate
CID 7933877
4-[[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 7030237
4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate
CID 6894052
4-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 6898631
4-[(Z)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 7129870
1-(3-methoxyphenyl)-3-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]thiourea
CID 9256249
4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 7338908
2-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-4-nitrophenolate
CID 7930371
4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 8897093
4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate
CID 5064024
1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135704553

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate?
The IUPAC name of 4-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate (CID 7930368) is 4-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate.
What is the SMILES notation for 4-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate?
The canonical SMILES for 4-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate is COc1cc(/C=N\NC(=S)Nc2c(C)cccc2C)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 4-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate?
The InChIKey is ILLPUWRJFUHZGP-NVMNQCDNSA-M. The full InChI is InChI=1S/C17H18N4O4S/c1-10-5-4-6-11(2)15(10)19-17(26)20-18-9-12-7-13(21(23)24)16(22)14(8-12)25-3/h4-9,22H,1-3H3,(H2,19,20,26)/p-1/b18-9-.
What are the key properties of 4-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate?
4-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate has a molecular weight of 373.41 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate is sourced from PubChem (CID 7930368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).