3-[(E)-1-[4-(2-methoxyethoxymethyl)-2-pyridinyl]ethylideneamino]-1,1-dimethylthiourea

C14H22N4O2S — CID 155235293

IUPAC3-[(E)-1-[4-(2-methoxyethoxymethyl)-2-pyridinyl]ethylideneamino]-1,1-dimethylthiourea
SMILESCOCCOCc1ccnc(/C(C)=N/NC(=S)N(C)C)c1
InChIInChI=1S/C14H22N4O2S/c1-11(16-17-14(21)18(2)3)13-9-12(5-6-15-13)10-20-8-7-19-4/h5-6,9H,7-8,10H2,1-4H3,(H,17,21)/b16-11+
InChIKeyFFFXGIXWORPVEZ-LFIBNONCSA-N
MW310.42 g/mol
LogP1.40
Rot. Bonds7

About 3-[(E)-1-[4-(2-methoxyethoxymethyl)-2-pyridinyl]ethylideneamino]-1,1-dimethylthiourea

3-[(E)-1-[4-(2-methoxyethoxymethyl)-2-pyridinyl]ethylideneamino]-1,1-dimethylthiourea (PubChem CID 155235293) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-[(E)-1-[4-(2-methoxyethoxymethyl)-2-pyridinyl]ethylideneamino]-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-[(E)-1-[4-(2-methoxyethoxymethyl)-2-pyridinyl]ethylideneamino]-1,1-dimethylthiourea
PubChem CID155235293
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name3-[(E)-1-[4-(2-methoxyethoxymethyl)-2-pyridinyl]ethylideneamino]-1,1-dimethylthiourea
SMILESCOCCOCc1ccnc(/C(C)=N/NC(=S)N(C)C)c1
InChIInChI=1S/C14H22N4O2S/c1-11(16-17-14(21)18(2)3)13-9-12(5-6-15-13)10-20-8-7-19-4/h5-6,9H,7-8,10H2,1-4H3,(H,17,21)/b16-11+
InChIKeyFFFXGIXWORPVEZ-LFIBNONCSA-N
XLogP1.40
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1-[4-(2-methoxyethoxymethyl)-2-pyridinyl]ethylideneamino]-1,1-dimethylthiourea?
The IUPAC name of 3-[(E)-1-[4-(2-methoxyethoxymethyl)-2-pyridinyl]ethylideneamino]-1,1-dimethylthiourea (CID 155235293) is 3-[(E)-1-[4-(2-methoxyethoxymethyl)-2-pyridinyl]ethylideneamino]-1,1-dimethylthiourea.
What is the SMILES notation for 3-[(E)-1-[4-(2-methoxyethoxymethyl)-2-pyridinyl]ethylideneamino]-1,1-dimethylthiourea?
The canonical SMILES for 3-[(E)-1-[4-(2-methoxyethoxymethyl)-2-pyridinyl]ethylideneamino]-1,1-dimethylthiourea is COCCOCc1ccnc(/C(C)=N/NC(=S)N(C)C)c1.
What is the InChIKey of 3-[(E)-1-[4-(2-methoxyethoxymethyl)-2-pyridinyl]ethylideneamino]-1,1-dimethylthiourea?
The InChIKey is FFFXGIXWORPVEZ-LFIBNONCSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-11(16-17-14(21)18(2)3)13-9-12(5-6-15-13)10-20-8-7-19-4/h5-6,9H,7-8,10H2,1-4H3,(H,17,21)/b16-11+.
What are the key properties of 3-[(E)-1-[4-(2-methoxyethoxymethyl)-2-pyridinyl]ethylideneamino]-1,1-dimethylthiourea?
3-[(E)-1-[4-(2-methoxyethoxymethyl)-2-pyridinyl]ethylideneamino]-1,1-dimethylthiourea has a molecular weight of 310.42 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1-[4-(2-methoxyethoxymethyl)-2-pyridinyl]ethylideneamino]-1,1-dimethylthiourea is sourced from PubChem (CID 155235293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).