[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea

C15H13Cl2N3OS — CID 110340789

IUPAC[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cccc(OCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C15H13Cl2N3OS/c16-13-5-4-11(7-14(13)17)9-21-12-3-1-2-10(6-12)8-19-20-15(18)22/h1-8H,9H2,(H3,18,20,22)/b19-8+
InChIKeyNPXJXAORGNEKGB-UFWORHAWSA-N
MW354.26 g/mol
LogP3.74
Rot. Bonds5

About [(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea

[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea (PubChem CID 110340789) has the molecular formula C15H13Cl2N3OS and a molecular weight of 354.26 g/mol. Its IUPAC name is [(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
PubChem CID110340789
Molecular FormulaC15H13Cl2N3OS
Molecular Weight354.26 g/mol
Exact Mass353.02
IUPAC Name[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cccc(OCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C15H13Cl2N3OS/c16-13-5-4-11(7-14(13)17)9-21-12-3-1-2-10(6-12)8-19-20-15(18)22/h1-8H,9H2,(H3,18,20,22)/b19-8+
InChIKeyNPXJXAORGNEKGB-UFWORHAWSA-N
XLogP3.74
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 53.74
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

[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 900233
(NE)-N-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 42233568
N-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-phenylmethanamine
CID 110839693
[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 900224
[[3-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea
CID 168534558
5-[[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 168535569
[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 168534891
N-(4-bromophenyl)-N'-[(Z)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]pentanediamide
CID 126159543
1-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 6025568
1-[[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 4164336
[[3-(6-chloropyridazin-3-yl)oxyphenyl]methylideneamino]thiourea
CID 168535565
[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 110340726

Frequently Asked Questions

What is the IUPAC name of [(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The IUPAC name of [(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea (CID 110340789) is [(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea is NC(=S)N/N=C/c1cccc(OCc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of [(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The InChIKey is NPXJXAORGNEKGB-UFWORHAWSA-N. The full InChI is InChI=1S/C15H13Cl2N3OS/c16-13-5-4-11(7-14(13)17)9-21-12-3-1-2-10(6-12)8-19-20-15(18)22/h1-8H,9H2,(H3,18,20,22)/b19-8+.
What are the key properties of [(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea?
[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea has a molecular weight of 354.26 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 110340789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).