[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]thiourea

C15H12N4O3S2 — CID 71820212

IUPAC[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C15H12N4O3S2/c16-15(23)18-17-9-10-5-7-11(8-6-10)22-14-12-3-1-2-4-13(12)24(20,21)19-14/h1-9H,(H3,16,18,23)
InChIKeyNPPJIQGNCXFYCO-UHFFFAOYSA-N
MW360.42 g/mol
LogP1.38
Rot. Bonds3

About [[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]thiourea

[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]thiourea (PubChem CID 71820212) has the molecular formula C15H12N4O3S2 and a molecular weight of 360.42 g/mol. Its IUPAC name is [[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]thiourea
PubChem CID71820212
Molecular FormulaC15H12N4O3S2
Molecular Weight360.42 g/mol
Exact Mass360.04
IUPAC Name[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C15H12N4O3S2/c16-15(23)18-17-9-10-5-7-11(8-6-10)22-14-12-3-1-2-4-13(12)24(20,21)19-14/h1-9H,(H3,16,18,23)
InChIKeyNPPJIQGNCXFYCO-UHFFFAOYSA-N
XLogP1.38
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 51.38
H-Bond Donors ≤ 52
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 [[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]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

[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]urea
CID 168532831
N-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]aniline
CID 169382806
[(E)-[4-(4-phenoxyphenoxy)phenyl]methylideneamino]urea
CID 10593753
2-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576179
[(Z)-[4-[[2-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139235234
[4-[(carbamothioylhydrazinylidene)methyl]phenyl] benzenesulfonate
CID 5194053
[4-[(carbamothioylhydrazinylidene)methyl]phenyl] propanoate
CID 168535389
[[4-(2-methylsulfinylphenyl)phenyl]methylideneamino]thiourea
CID 168536153
[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855
[(E)-(4-propoxyphenyl)methylideneamino]thiourea
CID 6881283
[(E)-benzylideneamino]thiourea;ethane;ethane;tungsten
CID 172958420
[(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate
CID 139078865

Frequently Asked Questions

What is the IUPAC name of [[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]thiourea?
The IUPAC name of [[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]thiourea (CID 71820212) is [[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of [[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]thiourea?
The InChIKey is NPPJIQGNCXFYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3S2/c16-15(23)18-17-9-10-5-7-11(8-6-10)22-14-12-3-1-2-4-13(12)24(20,21)19-14/h1-9H,(H3,16,18,23).
What are the key properties of [[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]thiourea?
[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]thiourea has a molecular weight of 360.42 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 71820212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).