1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea

C21H17N5O3S — CID 118717921

IUPAC1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
SMILES[O-][n+]1onc2ccc(COc3ccccc3/C=N\NC(=S)Nc3ccccc3)cc21
InChIInChI=1S/C21H17N5O3S/c27-26-19-12-15(10-11-18(19)25-29-26)14-28-20-9-5-4-6-16(20)13-22-24-21(30)23-17-7-2-1-3-8-17/h1-13H,14H2,(H2,23,24,30)/b22-13-
InChIKeyQUBJWONBHHZEOM-XKZIYDEJSA-N
MW419.47 g/mol
LogP3.36
Rot. Bonds6

About 1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea

1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea (PubChem CID 118717921) has the molecular formula C21H17N5O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is 1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
PubChem CID118717921
Molecular FormulaC21H17N5O3S
Molecular Weight419.47 g/mol
Exact Mass419.11
IUPAC Name1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
SMILES[O-][n+]1onc2ccc(COc3ccccc3/C=N\NC(=S)Nc3ccccc3)cc21
InChIInChI=1S/C21H17N5O3S/c27-26-19-12-15(10-11-18(19)25-29-26)14-28-20-9-5-4-6-16(20)13-22-24-21(30)23-17-7-2-1-3-8-17/h1-13H,14H2,(H2,23,24,30)/b22-13-
InChIKeyQUBJWONBHHZEOM-XKZIYDEJSA-N
XLogP3.36
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 53319164
1-[[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
CID 3668306
1-[[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
CID 3568112
1-[(E)-[2-(cyanomethoxy)phenyl]methylideneamino]-3-phenylthiourea
CID 19579301
1-methyl-3-[(2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4159494
1-methyl-3-[(E)-(2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7575217
1-[(E)-(2,4-diethoxyphenyl)methylideneamino]-3-phenylthiourea
CID 110508571
1-[(E)-[2-hydroxy-5-methyl-3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]-3-phenylthiourea
CID 135519262
N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]aniline
CID 110339561
1-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea
CID 4278393
N-(4-methylphenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 3289635
N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide
CID 4009755

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea (CID 118717921) is 1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea is [O-][n+]1onc2ccc(COc3ccccc3/C=N\NC(=S)Nc3ccccc3)cc21.
What is the InChIKey of 1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea?
The InChIKey is QUBJWONBHHZEOM-XKZIYDEJSA-N. The full InChI is InChI=1S/C21H17N5O3S/c27-26-19-12-15(10-11-18(19)25-29-26)14-28-20-9-5-4-6-16(20)13-22-24-21(30)23-17-7-2-1-3-8-17/h1-13H,14H2,(H2,23,24,30)/b22-13-.
What are the key properties of 1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea?
1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea has a molecular weight of 419.47 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 118717921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).