[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea

C15H13N5O3S — CID 44560432

IUPAC[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(OCc2ccc3no[n+]([O-])c3c2)cc1
InChIInChI=1S/C15H13N5O3S/c16-15(24)18-17-8-10-1-4-12(5-2-10)22-9-11-3-6-13-14(7-11)20(21)23-19-13/h1-8H,9H2,(H3,16,18,24)/b17-8+
InChIKeyMHOIBBKKSNCHEP-CAOOACKPSA-N
MW343.37 g/mol
LogP1.21
Rot. Bonds5

About [(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea

[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea (PubChem CID 44560432) has the molecular formula C15H13N5O3S and a molecular weight of 343.37 g/mol. Its IUPAC name is [(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea
PubChem CID44560432
Molecular FormulaC15H13N5O3S
Molecular Weight343.37 g/mol
Exact Mass343.07
IUPAC Name[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(OCc2ccc3no[n+]([O-])c3c2)cc1
InChIInChI=1S/C15H13N5O3S/c16-15(24)18-17-8-10-1-4-12(5-2-10)22-9-11-3-6-13-14(7-11)20(21)23-19-13/h1-8H,9H2,(H3,16,18,24)/b17-8+
InChIKeyMHOIBBKKSNCHEP-CAOOACKPSA-N
XLogP1.21
TPSA112.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 51.21
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

4-(Benzofuroxan-5-ylmethyloxy)benzaldehydesemicarbazone
CID 44560381
1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 53319164
1-[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
CID 118717862
4-(Benzofuroxan-5-ylmethyloxy)benzaldehydeamidinohydrazone
CID 44560527
1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
CID 118717921
1-[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 118717854
2-[(E)-[3-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]guanidine
CID 118717890
[(E)-[3-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea
CID 118717891
1-[(E)-[3-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 118717907
2-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]guanidine
CID 118717909
[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea
CID 118717916
[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]urea
CID 118717925

Frequently Asked Questions

What is the IUPAC name of [(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea?
The IUPAC name of [(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea (CID 44560432) is [(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea is NC(=S)N/N=C/c1ccc(OCc2ccc3no[n+]([O-])c3c2)cc1.
What is the InChIKey of [(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea?
The InChIKey is MHOIBBKKSNCHEP-CAOOACKPSA-N. The full InChI is InChI=1S/C15H13N5O3S/c16-15(24)18-17-8-10-1-4-12(5-2-10)22-9-11-3-6-13-14(7-11)20(21)23-19-13/h1-8H,9H2,(H3,16,18,24)/b17-8+.
What are the key properties of [(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea?
[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea has a molecular weight of 343.37 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 44560432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).