1-benzyl-3-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]thiourea

C18H18N4O2S — CID 6875383

IUPAC1-benzyl-3-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(=S)NCc2ccccc2)ccc1OCC#N
InChIInChI=1S/C18H18N4O2S/c1-23-17-11-15(7-8-16(17)24-10-9-19)13-21-22-18(25)20-12-14-5-3-2-4-6-14/h2-8,11,13H,10,12H2,1H3,(H2,20,22,25)/b21-13+
InChIKeySUUOLUJIIWXWFO-FYJGNVAPSA-N
MW354.44 g/mol
LogP2.60
Rot. Bonds7

About 1-benzyl-3-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]thiourea

1-benzyl-3-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]thiourea (PubChem CID 6875383) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 1-benzyl-3-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]thiourea
PubChem CID6875383
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name1-benzyl-3-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(=S)NCc2ccccc2)ccc1OCC#N
InChIInChI=1S/C18H18N4O2S/c1-23-17-11-15(7-8-16(17)24-10-9-19)13-21-22-18(25)20-12-14-5-3-2-4-6-14/h2-8,11,13H,10,12H2,1H3,(H2,20,22,25)/b21-13+
InChIKeySUUOLUJIIWXWFO-FYJGNVAPSA-N
XLogP2.60
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]thiourea 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-benzyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 701679
4-[(4-Ethoxy-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6858723
4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6860825
5-phenyl-4-{[(E)-(3,4,5-trimethoxyphenyl)methylidene]amino}-4H-1,2,4-triazole-3-thiol
CID 6860841
4-{[(E)-(3,4-dimethoxyphenyl)methylidene]amino}-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 6886854
1-[(E)-2,3-Dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-(2-methoxyethyl)thiourea
CID 9653705
4-{[(E)-3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino]-methyl}-2-methoxy-phenol
CID 135470813
3-Methoxy-4-[(4-methylbenzyl)oxy]benzaldehyde thiosemicarbazone
CID 6872597
1-(3,4-Dimethoxybenzylidene)-4-(4-methoxybenzyl)thiosemicarbazide
CID 6882075
[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 56931428
1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6875388
4-{[4-(benzyloxy)-3-methoxybenzylidene]amino}-5-methyl-4H-1,2,4-triazole-3-thiol
CID 6898569

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]thiourea (CID 6875383) is 1-benzyl-3-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]thiourea is COc1cc(/C=N/NC(=S)NCc2ccccc2)ccc1OCC#N.
What is the InChIKey of 1-benzyl-3-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]thiourea?
The InChIKey is SUUOLUJIIWXWFO-FYJGNVAPSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-23-17-11-15(7-8-16(17)24-10-9-19)13-21-22-18(25)20-12-14-5-3-2-4-6-14/h2-8,11,13H,10,12H2,1H3,(H2,20,22,25)/b21-13+.
What are the key properties of 1-benzyl-3-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]thiourea?
1-benzyl-3-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]thiourea has a molecular weight of 354.44 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]thiourea is sourced from PubChem (CID 6875383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).