1-(2-methoxy-5-methylphenyl)-3-[(3-nitrophenyl)methylideneamino]thiourea

C16H16N4O3S — CID 5218623

IUPAC1-(2-methoxy-5-methylphenyl)-3-[(3-nitrophenyl)methylideneamino]thiourea
SMILESCOc1ccc(C)cc1NC(=S)NN=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N4O3S/c1-11-6-7-15(23-2)14(8-11)18-16(24)19-17-10-12-4-3-5-13(9-12)20(21)22/h3-10H,1-2H3,(H2,18,19,24)
InChIKeyRBFWNKHUHWWMCO-UHFFFAOYSA-N
MW344.40 g/mol
LogP3.23
Rot. Bonds5

About 1-(2-methoxy-5-methylphenyl)-3-[(3-nitrophenyl)methylideneamino]thiourea

1-(2-methoxy-5-methylphenyl)-3-[(3-nitrophenyl)methylideneamino]thiourea (PubChem CID 5218623) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-3-[(3-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-3-[(3-nitrophenyl)methylideneamino]thiourea
PubChem CID5218623
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name1-(2-methoxy-5-methylphenyl)-3-[(3-nitrophenyl)methylideneamino]thiourea
SMILESCOc1ccc(C)cc1NC(=S)NN=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N4O3S/c1-11-6-7-15(23-2)14(8-11)18-16(24)19-17-10-12-4-3-5-13(9-12)20(21)22/h3-10H,1-2H3,(H2,18,19,24)
InChIKeyRBFWNKHUHWWMCO-UHFFFAOYSA-N
XLogP3.23
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 53.23
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 1-(2-methoxy-5-methylphenyl)-3-[(3-nitrophenyl)methylideneamino]thiourea 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

1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 6280519
1-(2-methoxy-5-methylphenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 6712826
2-methoxy-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide
CID 6861689
1-[(3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2370506
1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 4525471
1-(2-methoxy-5-methylphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]thiourea
CID 6712825
N-(2,4-dimethoxyphenyl)-N'-[(Z)-(3-nitrophenyl)methylideneamino]oxamide
CID 6017944
[(3-nitrophenyl)methylideneamino]carbamodithioic acid
CID 1275156
2-(2,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 6898857
1-(2-methoxy-5-methylphenyl)-3-(5-nitro-2-pyridinyl)thiourea
CID 19686414
2-chloro-4-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 40963819
N-(4-methylphenyl)-N'-[(3-nitrophenyl)methylideneamino]butanediamide
CID 3524333

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-[(3-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-[(3-nitrophenyl)methylideneamino]thiourea (CID 5218623) is 1-(2-methoxy-5-methylphenyl)-3-[(3-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-3-[(3-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-3-[(3-nitrophenyl)methylideneamino]thiourea is COc1ccc(C)cc1NC(=S)NN=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-3-[(3-nitrophenyl)methylideneamino]thiourea?
The InChIKey is RBFWNKHUHWWMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-11-6-7-15(23-2)14(8-11)18-16(24)19-17-10-12-4-3-5-13(9-12)20(21)22/h3-10H,1-2H3,(H2,18,19,24).
What are the key properties of 1-(2-methoxy-5-methylphenyl)-3-[(3-nitrophenyl)methylideneamino]thiourea?
1-(2-methoxy-5-methylphenyl)-3-[(3-nitrophenyl)methylideneamino]thiourea has a molecular weight of 344.40 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-3-[(3-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 5218623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).