[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea

C15H14ClN3OS — CID 6876815

IUPAC[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccccc1OCc1cccc(Cl)c1
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
MW319.82 g/mol
LogP3.09
Rot. Bonds5

About [(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea

[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea (PubChem CID 6876815) has the molecular formula C15H14ClN3OS and a molecular weight of 319.82 g/mol. Its IUPAC name is [(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea
PubChem CID6876815
Molecular FormulaC15H14ClN3OS
Molecular Weight319.82 g/mol
Exact Mass319.05
IUPAC Name[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccccc1OCc1cccc(Cl)c1
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
XLogP3.09
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 53.09
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

1-[[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
CID 3668306
[(Z)-[2-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6182583
[(E)-[2-[[2,4,5-tris[[2-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139236029
N-[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]methanamine
CID 110339527
N'-[(Z)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
CID 8930114
[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiourea
CID 5082647
3-acetamido-N-[[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 3974283
[(4-bromo-2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 168535095
3-chloro-N-[(2-phenylmethoxyphenyl)methylideneamino]aniline
CID 78597661
[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 168534891
N-[[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethoxybenzamide
CID 4684451
N-[(Z)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126394512

Frequently Asked Questions

What is the IUPAC name of [(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The IUPAC name of [(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea (CID 6876815) is [(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea is NC(=S)N/N=C/c1ccccc1OCc1cccc(Cl)c1.
What is the InChIKey of [(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]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 [(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea?
[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea has a molecular weight of 319.82 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 6876815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).