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

C16H15N4O3S- — CID 7930371

IUPAC2-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-4-nitrophenolate
SMILESCc1cccc(C)c1NC(=S)N/N=C\c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C16H16N4O3S/c1-10-4-3-5-11(2)15(10)18-16(24)19-17-9-12-8-13(20(22)23)6-7-14(12)21/h3-9,21H,1-2H3,(H2,18,19,24)/p-1/b17-9-
InChIKeyOQGNTGIXPTVFKE-MFOYZWKCSA-M
MW343.39 g/mol
LogP2.61
Rot. Bonds4

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

2-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-4-nitrophenolate (PubChem CID 7930371) has the molecular formula C16H15N4O3S- and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-4-nitrophenolate
PubChem CID7930371
Molecular FormulaC16H15N4O3S-
Molecular Weight343.39 g/mol
Exact Mass343.09
IUPAC Name2-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-4-nitrophenolate
SMILESCc1cccc(C)c1NC(=S)N/N=C\c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C16H16N4O3S/c1-10-4-3-5-11(2)15(10)18-16(24)19-17-9-12-8-13(20(22)23)6-7-14(12)21/h3-9,21H,1-2H3,(H2,18,19,24)/p-1/b17-9-
InChIKeyOQGNTGIXPTVFKE-MFOYZWKCSA-M
XLogP2.61
TPSA102.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-4-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-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135745552
2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-4-nitrophenolate
CID 6993529
2-[(E)-[(3-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenolate
CID 135582503
1-(2,6-dimethylphenyl)-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 7930544
2-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 6998777
2-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 7290533
4-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 7930368
4-nitro-2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenolate
CID 6955397
N-(2,6-dimethylphenyl)-N'-[(Z)-(3-nitrophenyl)methylideneamino]oxamide
CID 8898610
1-(3,4-dimethoxyphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135797160
1-(2,6-dimethylphenyl)-3-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]thiourea
CID 7930509
2-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate
CID 7046258

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-4-nitrophenolate?
The IUPAC name of 2-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-4-nitrophenolate (CID 7930371) is 2-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-4-nitrophenolate.
What is the SMILES notation for 2-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-4-nitrophenolate?
The canonical SMILES for 2-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-4-nitrophenolate is Cc1cccc(C)c1NC(=S)N/N=C\c1cc([N+](=O)[O-])ccc1[O-].
What is the InChIKey of 2-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-4-nitrophenolate?
The InChIKey is OQGNTGIXPTVFKE-MFOYZWKCSA-M. The full InChI is InChI=1S/C16H16N4O3S/c1-10-4-3-5-11(2)15(10)18-16(24)19-17-9-12-8-13(20(22)23)6-7-14(12)21/h3-9,21H,1-2H3,(H2,18,19,24)/p-1/b17-9-.
What are the key properties of 2-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-4-nitrophenolate?
2-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-4-nitrophenolate has a molecular weight of 343.39 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-4-nitrophenolate is sourced from PubChem (CID 7930371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).