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

C18H17N5O3S — CID 53319164

IUPAC1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C\c1ccccc1OCc1ccc2no[n+]([O-])c2c1
InChIInChI=1S/C18H17N5O3S/c1-2-9-19-18(27)21-20-11-14-5-3-4-6-17(14)25-12-13-7-8-15-16(10-13)23(24)26-22-15/h2-8,10-11H,1,9,12H2,(H2,19,21,27)/b20-11-
InChIKeyLDDGEUWLQAKVKR-JAIQZWGSSA-N
MW383.43 g/mol
LogP2.02
Rot. Bonds7

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

1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea (PubChem CID 53319164) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is 1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
PubChem CID53319164
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Name1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C\c1ccccc1OCc1ccc2no[n+]([O-])c2c1
InChIInChI=1S/C18H17N5O3S/c1-2-9-19-18(27)21-20-11-14-5-3-4-6-17(14)25-12-13-7-8-15-16(10-13)23(24)26-22-15/h2-8,10-11H,1,9,12H2,(H2,19,21,27)/b20-11-
InChIKeyLDDGEUWLQAKVKR-JAIQZWGSSA-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

1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
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1-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
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1-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 3502918
1-[(E)-(2-heptoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 110508310
1-[[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 5156434
1-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 5111028
N'-[(Z)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
CID 8930114
1-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
CID 3632699
1-[(E)-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
CID 44636928
1-[[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
CID 3668306
1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135717163
1-methyl-3-[(2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4159494

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-prop-2-enylthiourea?
The IUPAC name of 1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea (CID 53319164) is 1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C\c1ccccc1OCc1ccc2no[n+]([O-])c2c1.
What is the InChIKey of 1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is LDDGEUWLQAKVKR-JAIQZWGSSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-2-9-19-18(27)21-20-11-14-5-3-4-6-17(14)25-12-13-7-8-15-16(10-13)23(24)26-22-15/h2-8,10-11H,1,9,12H2,(H2,19,21,27)/b20-11-.
What are the key properties of 1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea?
1-[(Z)-[2-[(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-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 53319164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).