1-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea

C13H19N3O2S — CID 3924940

IUPAC1-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCCOc1ccc(C=NNC(=S)NCCOC)cc1
InChIInChI=1S/C13H19N3O2S/c1-3-18-12-6-4-11(5-7-12)10-15-16-13(19)14-8-9-17-2/h4-7,10H,3,8-9H2,1-2H3,(H2,14,16,19)
InChIKeyGJOBZKQXCYKWNB-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.53
Rot. Bonds7

About 1-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea

1-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea (PubChem CID 3924940) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
PubChem CID3924940
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name1-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCCOc1ccc(C=NNC(=S)NCCOC)cc1
InChIInChI=1S/C13H19N3O2S/c1-3-18-12-6-4-11(5-7-12)10-15-16-13(19)14-8-9-17-2/h4-7,10H,3,8-9H2,1-2H3,(H2,14,16,19)
InChIKeyGJOBZKQXCYKWNB-UHFFFAOYSA-N
XLogP1.53
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1-[(4-ethylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 3271002
N'-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(2-methoxyethyl)propanediamide
CID 6164634
1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 6247269
1-[(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
CID 2803675
1-benzyl-3-[(4-ethoxyphenyl)methylideneamino]thiourea
CID 4593913
1-(4-ethoxyphenyl)-3-(2-methoxyethyl)thiourea
CID 8620154
N-(2-methoxyethyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]oxamide
CID 8988888
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728683
1-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 2378477
1-butyl-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 3752376
1-(2-methoxyethyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea
CID 6041187
(E)-3-(4-ethoxyphenyl)-N-(2-methoxyethylcarbamothioyl)prop-2-enamide
CID 17227449

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea (CID 3924940) is 1-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea is CCOc1ccc(C=NNC(=S)NCCOC)cc1.
What is the InChIKey of 1-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea?
The InChIKey is GJOBZKQXCYKWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-3-18-12-6-4-11(5-7-12)10-15-16-13(19)14-8-9-17-2/h4-7,10H,3,8-9H2,1-2H3,(H2,14,16,19).
What are the key properties of 1-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea?
1-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea has a molecular weight of 281.38 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 3924940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).