1-(3-chlorophenyl)-3-[[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]amino]thiourea

C17H17ClN4O3S — CID 9480036

IUPAC1-(3-chlorophenyl)-3-[[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]amino]thiourea
SMILESCOc1ccc(/C=N\OCC(=O)NNC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H17ClN4O3S/c1-24-15-7-5-12(6-8-15)10-19-25-11-16(23)21-22-17(26)20-14-4-2-3-13(18)9-14/h2-10H,11H2,1H3,(H,21,23)(H2,20,22,26)/b19-10-
InChIKeyAAQSYCFIBVMCSH-GRSHGNNSSA-N
MW392.87 g/mol
LogP2.72
Rot. Bonds6

About 1-(3-chlorophenyl)-3-[[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]amino]thiourea

1-(3-chlorophenyl)-3-[[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]amino]thiourea (PubChem CID 9480036) has the molecular formula C17H17ClN4O3S and a molecular weight of 392.87 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]amino]thiourea
PubChem CID9480036
Molecular FormulaC17H17ClN4O3S
Molecular Weight392.87 g/mol
Exact Mass392.07
IUPAC Name1-(3-chlorophenyl)-3-[[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]amino]thiourea
SMILESCOc1ccc(/C=N\OCC(=O)NNC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H17ClN4O3S/c1-24-15-7-5-12(6-8-15)10-19-25-11-16(23)21-22-17(26)20-14-4-2-3-13(18)9-14/h2-10H,11H2,1H3,(H,21,23)(H2,20,22,26)/b19-10-
InChIKeyAAQSYCFIBVMCSH-GRSHGNNSSA-N
XLogP2.72
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.87
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3-chlorophenyl)-3-[[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]amino]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-chlorophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 75087460
N-(3-chlorophenyl)-N'-[(4-methoxyphenyl)methylideneamino]butanediamide
CID 3336715
2-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-N-(3-methoxyphenyl)acetamide
CID 7644489
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8926176
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8926175
N-(3-chlorophenyl)-2-[(Z)-(2-methoxyphenyl)methylideneamino]oxyacetamide
CID 7664020
N-(3-acetylphenyl)-2-[(E)-(4-chlorophenyl)methylideneamino]oxyacetamide
CID 16545370
1-(3-chlorophenyl)-3-[4-(4-ethoxyphenoxy)butanoylamino]thiourea
CID 9480177
1-(3-chlorophenyl)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]thiourea
CID 9480211
1-(3-chlorophenyl)-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiourea
CID 9298340
2-[(Z)-(4-chlorophenyl)methylideneamino]oxy-N-(3-fluorophenyl)acetamide
CID 7700971
1-(3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100579548

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]amino]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]amino]thiourea (CID 9480036) is 1-(3-chlorophenyl)-3-[[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]amino]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]amino]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]amino]thiourea is COc1ccc(/C=N\OCC(=O)NNC(=S)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]amino]thiourea?
The InChIKey is AAQSYCFIBVMCSH-GRSHGNNSSA-N. The full InChI is InChI=1S/C17H17ClN4O3S/c1-24-15-7-5-12(6-8-15)10-19-25-11-16(23)21-22-17(26)20-14-4-2-3-13(18)9-14/h2-10H,11H2,1H3,(H,21,23)(H2,20,22,26)/b19-10-.
What are the key properties of 1-(3-chlorophenyl)-3-[[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]amino]thiourea?
1-(3-chlorophenyl)-3-[[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]amino]thiourea has a molecular weight of 392.87 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]amino]thiourea is sourced from PubChem (CID 9480036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).