[(E)-2-(3-chlorophenoxy)ethylideneamino]thiourea

C9H10ClN3OS — CID 122180878

IUPAC[(E)-2-(3-chlorophenoxy)ethylideneamino]thiourea
SMILESNC(=S)N/N=C/COc1cccc(Cl)c1
InChIInChI=1S/C9H10ClN3OS/c10-7-2-1-3-8(6-7)14-5-4-12-13-9(11)15/h1-4,6H,5H2,(H3,11,13,15)/b12-4+
InChIKeyVCYWAUOKIAPLHG-UUILKARUSA-N
MW243.72 g/mol
LogP1.54
Rot. Bonds4

About [(E)-2-(3-chlorophenoxy)ethylideneamino]thiourea

[(E)-2-(3-chlorophenoxy)ethylideneamino]thiourea (PubChem CID 122180878) has the molecular formula C9H10ClN3OS and a molecular weight of 243.72 g/mol. Its IUPAC name is [(E)-2-(3-chlorophenoxy)ethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-2-(3-chlorophenoxy)ethylideneamino]thiourea
PubChem CID122180878
Molecular FormulaC9H10ClN3OS
Molecular Weight243.72 g/mol
Exact Mass243.02
IUPAC Name[(E)-2-(3-chlorophenoxy)ethylideneamino]thiourea
SMILESNC(=S)N/N=C/COc1cccc(Cl)c1
InChIInChI=1S/C9H10ClN3OS/c10-7-2-1-3-8(6-7)14-5-4-12-13-9(11)15/h1-4,6H,5H2,(H3,11,13,15)/b12-4+
InChIKeyVCYWAUOKIAPLHG-UUILKARUSA-N
XLogP1.54
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.72
LogP ≤ 51.54
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

[(E)-2-(3,4-dichlorophenoxy)ethylideneamino]thiourea
CID 122180881
[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6876815
1-chloro-3-(3-methylbut-2-enoxy)benzene
CID 60644549
[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 110340789
[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea
CID 5412812
2-[(3-chlorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63292817
3-(3-chlorophenoxy)propanamide
CID 23512799
[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 1018571
[[3-(3-cyanopropoxy)phenyl]methylideneamino]thiourea
CID 168535642
[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 900233
[3-chloro-4-(3-chlorophenoxy)phenyl]thiourea
CID 169357493
[(5-chloro-2-fluorophenyl)methylideneamino]thiourea
CID 168534129

Frequently Asked Questions

What is the IUPAC name of [(E)-2-(3-chlorophenoxy)ethylideneamino]thiourea?
The IUPAC name of [(E)-2-(3-chlorophenoxy)ethylideneamino]thiourea (CID 122180878) is [(E)-2-(3-chlorophenoxy)ethylideneamino]thiourea.
What is the SMILES notation for [(E)-2-(3-chlorophenoxy)ethylideneamino]thiourea?
The canonical SMILES for [(E)-2-(3-chlorophenoxy)ethylideneamino]thiourea is NC(=S)N/N=C/COc1cccc(Cl)c1.
What is the InChIKey of [(E)-2-(3-chlorophenoxy)ethylideneamino]thiourea?
The InChIKey is VCYWAUOKIAPLHG-UUILKARUSA-N. The full InChI is InChI=1S/C9H10ClN3OS/c10-7-2-1-3-8(6-7)14-5-4-12-13-9(11)15/h1-4,6H,5H2,(H3,11,13,15)/b12-4+.
What are the key properties of [(E)-2-(3-chlorophenoxy)ethylideneamino]thiourea?
[(E)-2-(3-chlorophenoxy)ethylideneamino]thiourea has a molecular weight of 243.72 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(3-chlorophenoxy)ethylideneamino]thiourea is sourced from PubChem (CID 122180878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).