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

C21H23N5O3S — CID 118717861

IUPAC1-[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1ccc(OCc2ccc3c(c2)N([O-])C(C)(C)[N+]3=O)cc1
InChIInChI=1S/C21H23N5O3S/c1-4-11-22-20(30)24-23-13-15-5-8-17(9-6-15)29-14-16-7-10-18-19(12-16)26(28)21(2,3)25(18)27/h4-10,12-13H,1,11,14H2,2-3H3,(H2,22,24,30)/b23-13+
InChIKeyPOBUUCDKSMKENF-YDZHTSKRSA-N
MW425.51 g/mol
LogP3.71
Rot. Bonds7

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

1-[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea (PubChem CID 118717861) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 1-[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
PubChem CID118717861
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name1-[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1ccc(OCc2ccc3c(c2)N([O-])C(C)(C)[N+]3=O)cc1
InChIInChI=1S/C21H23N5O3S/c1-4-11-22-20(30)24-23-13-15-5-8-17(9-6-15)29-14-16-7-10-18-19(12-16)26(28)21(2,3)25(18)27/h4-10,12-13H,1,11,14H2,2-3H3,(H2,22,24,30)/b23-13+
InChIKeyPOBUUCDKSMKENF-YDZHTSKRSA-N
XLogP3.71
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.71
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Nitrobenzaldehyde N-(4-isopropoxybenzyl)thiosemicarbazone
CID 6877350
1-[(E)-(4-nitrophenyl)methylideneamino]-3-[(4-propoxyphenyl)methyl]thiourea
CID 6877349
(2Z)-N-(4-ethoxybenzyl)-2-(4-nitrobenzylidene)hydrazinecarbothioamide
CID 5370019
(2E)-N-[4-(2-methylpropoxy)benzyl]-2-(4-nitrobenzylidene)hydrazinecarbothioamide
CID 6866096
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-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
CID 118717921
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
[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]thiourea
CID 118717853
1-[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 118717854
1-[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
CID 118717867

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea (CID 118717861) is 1-[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C/c1ccc(OCc2ccc3c(c2)N([O-])C(C)(C)[N+]3=O)cc1.
What is the InChIKey of 1-[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is POBUUCDKSMKENF-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-4-11-22-20(30)24-23-13-15-5-8-17(9-6-15)29-14-16-7-10-18-19(12-16)26(28)21(2,3)25(18)27/h4-10,12-13H,1,11,14H2,2-3H3,(H2,22,24,30)/b23-13+.
What are the key properties of 1-[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea?
1-[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 425.51 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 118717861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).