[(E)-2-(3,4-dichlorophenoxy)ethylideneamino]thiourea

C9H9Cl2N3OS — CID 122180881

IUPAC[(E)-2-(3,4-dichlorophenoxy)ethylideneamino]thiourea
SMILESNC(=S)N/N=C/COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H9Cl2N3OS/c10-7-2-1-6(5-8(7)11)15-4-3-13-14-9(12)16/h1-3,5H,4H2,(H3,12,14,16)/b13-3+
InChIKeyGIQCTGYJXUMFCQ-QLKAYGNNSA-N
MW278.16 g/mol
LogP2.19
Rot. Bonds4

About [(E)-2-(3,4-dichlorophenoxy)ethylideneamino]thiourea

[(E)-2-(3,4-dichlorophenoxy)ethylideneamino]thiourea (PubChem CID 122180881) has the molecular formula C9H9Cl2N3OS and a molecular weight of 278.16 g/mol. Its IUPAC name is [(E)-2-(3,4-dichlorophenoxy)ethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-2-(3,4-dichlorophenoxy)ethylideneamino]thiourea
PubChem CID122180881
Molecular FormulaC9H9Cl2N3OS
Molecular Weight278.16 g/mol
Exact Mass276.98
IUPAC Name[(E)-2-(3,4-dichlorophenoxy)ethylideneamino]thiourea
SMILESNC(=S)N/N=C/COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H9Cl2N3OS/c10-7-2-1-6(5-8(7)11)15-4-3-13-14-9(12)16/h1-3,5H,4H2,(H3,12,14,16)/b13-3+
InChIKeyGIQCTGYJXUMFCQ-QLKAYGNNSA-N
XLogP2.19
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 52.19
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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Frequently Asked Questions

What is the IUPAC name of [(E)-2-(3,4-dichlorophenoxy)ethylideneamino]thiourea?
The IUPAC name of [(E)-2-(3,4-dichlorophenoxy)ethylideneamino]thiourea (CID 122180881) is [(E)-2-(3,4-dichlorophenoxy)ethylideneamino]thiourea.
What is the SMILES notation for [(E)-2-(3,4-dichlorophenoxy)ethylideneamino]thiourea?
The canonical SMILES for [(E)-2-(3,4-dichlorophenoxy)ethylideneamino]thiourea is NC(=S)N/N=C/COc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(E)-2-(3,4-dichlorophenoxy)ethylideneamino]thiourea?
The InChIKey is GIQCTGYJXUMFCQ-QLKAYGNNSA-N. The full InChI is InChI=1S/C9H9Cl2N3OS/c10-7-2-1-6(5-8(7)11)15-4-3-13-14-9(12)16/h1-3,5H,4H2,(H3,12,14,16)/b13-3+.
What are the key properties of [(E)-2-(3,4-dichlorophenoxy)ethylideneamino]thiourea?
[(E)-2-(3,4-dichlorophenoxy)ethylideneamino]thiourea has a molecular weight of 278.16 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(3,4-dichlorophenoxy)ethylideneamino]thiourea is sourced from PubChem (CID 122180881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).