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

C18H17N5O3S — CID 118717854

IUPAC1-[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1ccc(OCc2ccc3no[n+]([O-])c3c2)cc1
InChIInChI=1S/C18H17N5O3S/c1-2-9-19-18(27)21-20-11-13-3-6-15(7-4-13)25-12-14-5-8-16-17(10-14)23(24)26-22-16/h2-8,10-11H,1,9,12H2,(H2,19,21,27)/b20-11+
InChIKeyWLZVDNYTUVNUSU-RGVLZGJSSA-N
MW383.43 g/mol
LogP2.02
Rot. Bonds7

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

1-[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea (PubChem CID 118717854) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is 1-[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
PubChem CID118717854
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Name1-[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1ccc(OCc2ccc3no[n+]([O-])c3c2)cc1
InChIInChI=1S/C18H17N5O3S/c1-2-9-19-18(27)21-20-11-13-3-6-15(7-4-13)25-12-14-5-8-16-17(10-14)23(24)26-22-16/h2-8,10-11H,1,9,12H2,(H2,19,21,27)/b20-11+
InChIKeyWLZVDNYTUVNUSU-RGVLZGJSSA-N
XLogP2.02
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
6-((4-((2-Carbamothioylhydrazono)methyl)phenoxy)methyl)benzo[c][1,2,5]oxadiazole 1-oxide
CID 44560432
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-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 118717861
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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea (CID 118717854) is 1-[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C/c1ccc(OCc2ccc3no[n+]([O-])c3c2)cc1.
What is the InChIKey of 1-[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is WLZVDNYTUVNUSU-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-2-9-19-18(27)21-20-11-13-3-6-15(7-4-13)25-12-14-5-8-16-17(10-14)23(24)26-22-16/h2-8,10-11H,1,9,12H2,(H2,19,21,27)/b20-11+.
What are the key properties of 1-[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea?
1-[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 383.43 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 118717854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).