[[2-(3-Chlorobenzyl)oxybenzylidene]amino]thiourea

C15H14ClN3OS — CID 6876815

IUPAC[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESC1=CC=C(C(=C1)/C=N/NC(=S)N)OCC2=CC(=CC=C2)Cl
InChIInChI=1S/C15H14ClN3OS/c16-13-6-3-4-11(8-13)10-20-14-7-2-1-5-12(14)9-18-19-15(17)21/h1-9H,10H2,(H3,17,19,21)/b18-9+
InChIKeyLXWXXNAEICBAJF-GIJQJNRQSA-N
MW319.80 g/mol
LogP3.30
Rot. Bonds5

About [[2-(3-Chlorobenzyl)oxybenzylidene]amino]thiourea

[[2-(3-Chlorobenzyl)oxybenzylidene]amino]thiourea (PubChem CID 6876815) has the molecular formula C15H14ClN3OS and a molecular weight of 319.80 g/mol. Its IUPAC name is [(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[2-(3-Chlorobenzyl)oxybenzylidene]amino]thiourea
PubChem CID6876815
Molecular FormulaC15H14ClN3OS
Molecular Weight319.80 g/mol
Exact Mass319.05
IUPAC Name[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESC1=CC=C(C(=C1)/C=N/NC(=S)N)OCC2=CC(=CC=C2)Cl
InChIInChI=1S/C15H14ClN3OS/c16-13-6-3-4-11(8-13)10-20-14-7-2-1-5-12(14)9-18-19-15(17)21/h1-9H,10H2,(H3,17,19,21)/b18-9+
InChIKeyLXWXXNAEICBAJF-GIJQJNRQSA-N
XLogP3.30
TPSA91.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity367

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.80
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-(Benzyloxy)benzaldehyde thiosemicarbazone
CID 5332225
(2E)-2-(5-chloro-2-ethoxybenzylidene)hydrazinecarboxamide
CID 9557943
2-(6-chloro-3,4-dihydro-2H-chromen-4-yliden)hydrazine-1-carbothioamide
CID 9580665
(2E)-2-{5-chloro-2-[(4-chlorobenzyl)oxy]benzylidene}hydrazinecarboximidamide
CID 16728629
N-(5-amino-1H-tetraazol-1-yl)-N-{2-[(4-chlorobenzyl)oxy]benzylidene}amine
CID 6858755
2-[(2-Chlorobenzyl)oxy]-3-methoxybenzaldehyde thiosemicarbazone
CID 6872500
2-[(3-Chlorobenzyl)oxy]-3-methoxybenzaldehyde thiosemicarbazone
CID 6872538
(2E)-2-{4-[(3,4-dichlorobenzyl)oxy]benzylidene}hydrazinecarbothioamide
CID 9673903
[(E)-(4-phenoxyphenyl)methyleneamino]thiourea
CID 9622473
2-(2-Methoxybenzylidene)Hydrazinecarbothioamide
CID 5761424
2-Methoxybenzaldehyde thiosemicarbazone
CID 5356965
(2E)-2-(2-{2-[(4-chlorophenyl)sulfanyl]ethoxy}benzylidene)hydrazinecarbothioamide
CID 5349730

Frequently Asked Questions

What is the IUPAC name of [[2-(3-Chlorobenzyl)oxybenzylidene]amino]thiourea?
The IUPAC name of [[2-(3-Chlorobenzyl)oxybenzylidene]amino]thiourea (CID 6876815) is [(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[2-(3-Chlorobenzyl)oxybenzylidene]amino]thiourea?
The canonical SMILES for [[2-(3-Chlorobenzyl)oxybenzylidene]amino]thiourea is C1=CC=C(C(=C1)/C=N/NC(=S)N)OCC2=CC(=CC=C2)Cl.
What is the InChIKey of [[2-(3-Chlorobenzyl)oxybenzylidene]amino]thiourea?
The InChIKey is LXWXXNAEICBAJF-GIJQJNRQSA-N. The full InChI is InChI=1S/C15H14ClN3OS/c16-13-6-3-4-11(8-13)10-20-14-7-2-1-5-12(14)9-18-19-15(17)21/h1-9H,10H2,(H3,17,19,21)/b18-9+.
What are the key properties of [[2-(3-Chlorobenzyl)oxybenzylidene]amino]thiourea?
[[2-(3-Chlorobenzyl)oxybenzylidene]amino]thiourea has a molecular weight of 319.80 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(3-Chlorobenzyl)oxybenzylidene]amino]thiourea is sourced from PubChem (CID 6876815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).