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

C18H19N5O3S — CID 118717853

IUPAC[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea
SMILESCC1(C)N([O-])c2cc(COc3ccc(/C=N/NC(N)=S)cc3)ccc2[N+]1=O
InChIInChI=1S/C18H19N5O3S/c1-18(2)22(24)15-8-5-13(9-16(15)23(18)25)11-26-14-6-3-12(4-7-14)10-20-21-17(19)27/h3-10H,11H2,1-2H3,(H3,19,21,27)/b20-10+
InChIKeyZGOAFRNUECEGFZ-KEBDBYFISA-N
MW385.45 g/mol
LogP2.90
Rot. Bonds5

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

[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea (PubChem CID 118717853) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is [(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea
PubChem CID118717853
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea
SMILESCC1(C)N([O-])c2cc(COc3ccc(/C=N/NC(N)=S)cc3)ccc2[N+]1=O
InChIInChI=1S/C18H19N5O3S/c1-18(2)22(24)15-8-5-13(9-16(15)23(18)25)11-26-14-6-3-12(4-7-14)10-20-21-17(19)27/h3-10H,11H2,1-2H3,(H3,19,21,27)/b20-10+
InChIKeyZGOAFRNUECEGFZ-KEBDBYFISA-N
XLogP2.90
TPSA106.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
CID 118717862
1-[(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 118717919
1-[(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
CID 118717922
[(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]urea
CID 118717926
1-[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 118717861
1-[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
CID 118717867
[(E)-[3-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea
CID 118717892
[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]urea
CID 118717876
2-[(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]guanidine
CID 118717915
[(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea
CID 118717917
3-(3-ethoxyphenyl)-4-[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5236842
3-(3-ethoxyphenyl)-4-[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6309857

Frequently Asked Questions

What is the IUPAC name of [(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea?
The IUPAC name of [(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea (CID 118717853) is [(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea is CC1(C)N([O-])c2cc(COc3ccc(/C=N/NC(N)=S)cc3)ccc2[N+]1=O.
What is the InChIKey of [(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea?
The InChIKey is ZGOAFRNUECEGFZ-KEBDBYFISA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-18(2)22(24)15-8-5-13(9-16(15)23(18)25)11-26-14-6-3-12(4-7-14)10-20-21-17(19)27/h3-10H,11H2,1-2H3,(H3,19,21,27)/b20-10+.
What are the key properties of [(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea?
[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea has a molecular weight of 385.45 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 118717853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).