[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea

C10H12ClN3OS — CID 5412812

IUPAC[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea
SMILESCCOc1ccc(Cl)cc1/C=N\NC(N)=S
InChIInChI=1S/C10H12ClN3OS/c1-2-15-9-4-3-8(11)5-7(9)6-13-14-10(12)16/h3-6H,2H2,1H3,(H3,12,14,16)/b13-6-
InChIKeyYOOBRFQZIWQAST-MLPAPPSSSA-N
MW257.75 g/mol
LogP1.91
Rot. Bonds4

About [(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea

[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea (PubChem CID 5412812) has the molecular formula C10H12ClN3OS and a molecular weight of 257.75 g/mol. Its IUPAC name is [(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea
PubChem CID5412812
Molecular FormulaC10H12ClN3OS
Molecular Weight257.75 g/mol
Exact Mass257.04
IUPAC Name[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea
SMILESCCOc1ccc(Cl)cc1/C=N\NC(N)=S
InChIInChI=1S/C10H12ClN3OS/c1-2-15-9-4-3-8(11)5-7(9)6-13-14-10(12)16/h3-6H,2H2,1H3,(H3,12,14,16)/b13-6-
InChIKeyYOOBRFQZIWQAST-MLPAPPSSSA-N
XLogP1.91
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.75
LogP ≤ 51.91
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

[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]urea
CID 5426098
[3-[(carbamothioylhydrazinylidene)methyl]-4-ethoxyphenyl]boronic acid
CID 168535099
[[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 168535185
[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiourea
CID 5082647
[[5-chloro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]thiourea
CID 4151159
[(5-chloro-2-fluorophenyl)methylideneamino]thiourea
CID 168534129
[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
CID 5354424
N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 17246115
N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 126103010
[(2-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 57360365
N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 126055864
[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]thiourea
CID 168535289

Frequently Asked Questions

What is the IUPAC name of [(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea (CID 5412812) is [(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea is CCOc1ccc(Cl)cc1/C=N\NC(N)=S.
What is the InChIKey of [(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea?
The InChIKey is YOOBRFQZIWQAST-MLPAPPSSSA-N. The full InChI is InChI=1S/C10H12ClN3OS/c1-2-15-9-4-3-8(11)5-7(9)6-13-14-10(12)16/h3-6H,2H2,1H3,(H3,12,14,16)/b13-6-.
What are the key properties of [(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea?
[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea has a molecular weight of 257.75 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 5412812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).