1-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-methylthiourea

C13H19N3O2S — CID 48834861

IUPAC1-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-methylthiourea
SMILESCCOc1ccc(/C=N/NC(=S)NC)cc1OCC
InChIInChI=1S/C13H19N3O2S/c1-4-17-11-7-6-10(8-12(11)18-5-2)9-15-16-13(19)14-3/h6-9H,4-5H2,1-3H3,(H2,14,16,19)/b15-9+
InChIKeyUXHPBWIPXRHHLN-OQLLNIDSSA-N
MW281.38 g/mol
LogP1.91
Rot. Bonds6

About 1-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-methylthiourea

1-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-methylthiourea (PubChem CID 48834861) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-methylthiourea
PubChem CID48834861
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name1-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-methylthiourea
SMILESCCOc1ccc(/C=N/NC(=S)NC)cc1OCC
InChIInChI=1S/C13H19N3O2S/c1-4-17-11-7-6-10(8-12(11)18-5-2)9-15-16-13(19)14-3/h6-9H,4-5H2,1-3H3,(H2,14,16,19)/b15-9+
InChIKeyUXHPBWIPXRHHLN-OQLLNIDSSA-N
XLogP1.91
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.91
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

1-[(Z)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea
CID 9071284
[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
CID 5354424
1-[(Z)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-3-methylthiourea
CID 6003195
1-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-methylthiourea
CID 4159491
1-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7453812
1-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 20998241
1-cyclohexyl-3-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 112538633
1-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 3642879
[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 135555015
1-[(3-bromo-4-ethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4021218
1-cyclohexyl-3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]thiourea
CID 4216944
1-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-cyclohexylthiourea
CID 110339920

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-methylthiourea (CID 48834861) is 1-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-methylthiourea is CCOc1ccc(/C=N/NC(=S)NC)cc1OCC.
What is the InChIKey of 1-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-methylthiourea?
The InChIKey is UXHPBWIPXRHHLN-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-4-17-11-7-6-10(8-12(11)18-5-2)9-15-16-13(19)14-3/h6-9H,4-5H2,1-3H3,(H2,14,16,19)/b15-9+.
What are the key properties of 1-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-methylthiourea?
1-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-methylthiourea has a molecular weight of 281.38 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-methylthiourea is sourced from PubChem (CID 48834861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).