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

C18H19N5O3S — CID 118717917

IUPAC[(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea
SMILESCC1(C)N([O-])c2cc(COc3ccccc3/C=N\NC(N)=S)ccc2[N+]1=O
InChIInChI=1S/C18H19N5O3S/c1-18(2)22(24)14-8-7-12(9-15(14)23(18)25)11-26-16-6-4-3-5-13(16)10-20-21-17(19)27/h3-10H,11H2,1-2H3,(H3,19,21,27)/b20-10-
InChIKeyJCJICBJCWHWBNV-JMIUGGIZSA-N
MW385.45 g/mol
LogP2.90
Rot. Bonds5

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

[(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea (PubChem CID 118717917) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is [(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea
PubChem CID118717917
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name[(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea
SMILESCC1(C)N([O-])c2cc(COc3ccccc3/C=N\NC(N)=S)ccc2[N+]1=O
InChIInChI=1S/C18H19N5O3S/c1-18(2)22(24)14-8-7-12(9-15(14)23(18)25)11-26-16-6-4-3-5-13(16)10-20-21-17(19)27/h3-10H,11H2,1-2H3,(H3,19,21,27)/b20-10-
InChIKeyJCJICBJCWHWBNV-JMIUGGIZSA-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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Frequently Asked Questions

What is the IUPAC name of [(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea?
The IUPAC name of [(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea (CID 118717917) is [(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea?
The canonical SMILES for [(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea is CC1(C)N([O-])c2cc(COc3ccccc3/C=N\NC(N)=S)ccc2[N+]1=O.
What is the InChIKey of [(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea?
The InChIKey is JCJICBJCWHWBNV-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-18(2)22(24)14-8-7-12(9-15(14)23(18)25)11-26-16-6-4-3-5-13(16)10-20-21-17(19)27/h3-10H,11H2,1-2H3,(H3,19,21,27)/b20-10-.
What are the key properties of [(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea?
[(Z)-[2-[(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 [(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 118717917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).