[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea

C12H17N3O2S — CID 5354424

IUPAC[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
SMILESCCOc1ccc(/C=N\NC(N)=S)cc1OCC
InChIInChI=1S/C12H17N3O2S/c1-3-16-10-6-5-9(7-11(10)17-4-2)8-14-15-12(13)18/h5-8H,3-4H2,1-2H3,(H3,13,15,18)/b14-8-
InChIKeyOUXQTWIJHVCNKL-ZSOIEALJSA-N
MW267.35 g/mol
LogP1.65
Rot. Bonds6

About [(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea

[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea (PubChem CID 5354424) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is [(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
PubChem CID5354424
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
SMILESCCOc1ccc(/C=N\NC(N)=S)cc1OCC
InChIInChI=1S/C12H17N3O2S/c1-3-16-10-6-5-9(7-11(10)17-4-2)8-14-15-12(13)18/h5-8H,3-4H2,1-2H3,(H3,13,15,18)/b14-8-
InChIKeyOUXQTWIJHVCNKL-ZSOIEALJSA-N
XLogP1.65
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 135555015
[[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]thiourea
CID 76872315
1-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-methylthiourea
CID 48834861
[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzoate
CID 1002001
[(Z)-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea
CID 6144098
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 3544367
ethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate
CID 4279032
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 168535689
[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-methoxybenzoate
CID 4680035
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 57363037
[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]thiourea
CID 91970110

Frequently Asked Questions

What is the IUPAC name of [(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea (CID 5354424) is [(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea is CCOc1ccc(/C=N\NC(N)=S)cc1OCC.
What is the InChIKey of [(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea?
The InChIKey is OUXQTWIJHVCNKL-ZSOIEALJSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-3-16-10-6-5-9(7-11(10)17-4-2)8-14-15-12(13)18/h5-8H,3-4H2,1-2H3,(H3,13,15,18)/b14-8-.
What are the key properties of [(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea?
[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea has a molecular weight of 267.35 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 5354424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).