1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea

C17H18N4O5S — CID 135784734

IUPAC1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)N/N=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N4O5S/c1-25-13-5-3-11(4-6-13)9-18-17(27)20-19-10-12-7-14(21(23)24)16(22)15(8-12)26-2/h3-8,10,22H,9H2,1-2H3,(H2,18,20,27)/b19-10+
InChIKeyBNSUVVRVTIKDMC-VXLYETTFSA-N
MW390.42 g/mol
LogP2.32
Rot. Bonds7

About 1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea

1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 135784734) has the molecular formula C17H18N4O5S and a molecular weight of 390.42 g/mol. Its IUPAC name is 1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID135784734
Molecular FormulaC17H18N4O5S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC Name1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)N/N=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N4O5S/c1-25-13-5-3-11(4-6-13)9-18-17(27)20-19-10-12-7-14(21(23)24)16(22)15(8-12)26-2/h3-8,10,22H,9H2,1-2H3,(H2,18,20,27)/b19-10+
InChIKeyBNSUVVRVTIKDMC-VXLYETTFSA-N
XLogP2.32
TPSA118.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]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

N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
CID 135813872
1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135704553
1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 135552116
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 137045197
1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 136786856
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 135827937
1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea
CID 9176284
2-(4-tert-butylphenyl)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 137079031
1-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8979552
(2R)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 135955331
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(4-methoxy-3-methylphenyl)butanamide
CID 135764227
N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(4-methoxy-3-methylphenyl)butanamide
CID 4552059

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea (CID 135784734) is 1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)N/N=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is BNSUVVRVTIKDMC-VXLYETTFSA-N. The full InChI is InChI=1S/C17H18N4O5S/c1-25-13-5-3-11(4-6-13)9-18-17(27)20-19-10-12-7-14(21(23)24)16(22)15(8-12)26-2/h3-8,10,22H,9H2,1-2H3,(H2,18,20,27)/b19-10+.
What are the key properties of 1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 390.42 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 135784734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).