1-[(Z)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea

C19H22FN3O3S — CID 9071284

IUPAC1-[(Z)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea
SMILESCCOc1cc(/C=N\NC(=S)NC)ccc1OCCOc1ccc(F)cc1
InChIInChI=1S/C19H22FN3O3S/c1-3-24-18-12-14(13-22-23-19(27)21-2)4-9-17(18)26-11-10-25-16-7-5-15(20)6-8-16/h4-9,12-13H,3,10-11H2,1-2H3,(H2,21,23,27)/b22-13-
InChIKeyFYBXQQALXKDYIX-XKZIYDEJSA-N
MW391.47 g/mol
LogP3.11
Rot. Bonds9

About 1-[(Z)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea

1-[(Z)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea (PubChem CID 9071284) has the molecular formula C19H22FN3O3S and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-[(Z)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(Z)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea
PubChem CID9071284
Molecular FormulaC19H22FN3O3S
Molecular Weight391.47 g/mol
Exact Mass391.14
IUPAC Name1-[(Z)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea
SMILESCCOc1cc(/C=N\NC(=S)NC)ccc1OCCOc1ccc(F)cc1
InChIInChI=1S/C19H22FN3O3S/c1-3-24-18-12-14(13-22-23-19(27)21-2)4-9-17(18)26-11-10-25-16-7-5-15(20)6-8-16/h4-9,12-13H,3,10-11H2,1-2H3,(H2,21,23,27)/b22-13-
InChIKeyFYBXQQALXKDYIX-XKZIYDEJSA-N
XLogP3.11
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.11
H-Bond Donors ≤ 52
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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Related Compounds

1-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-methylthiourea
CID 48834861
1-[(Z)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-3-methylthiourea
CID 6003195
N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 92659154
1-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-methylthiourea
CID 4159491
N-[(Z)-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methylideneamino]acetamide
CID 9073708
1-[(4-fluorophenyl)methylideneamino]-3-methylthiourea
CID 3426780
1-[(E)-[3-chloro-5-ethoxy-4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea
CID 18552644
[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
CID 5354424
[(Z)-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea
CID 6144098
1-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-cyclohexylthiourea
CID 112538617
1-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-cyclohexylthiourea
CID 110339920
1-[[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-methylthiourea
CID 3648708

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(Z)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea (CID 9071284) is 1-[(Z)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(Z)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(Z)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea is CCOc1cc(/C=N\NC(=S)NC)ccc1OCCOc1ccc(F)cc1.
What is the InChIKey of 1-[(Z)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea?
The InChIKey is FYBXQQALXKDYIX-XKZIYDEJSA-N. The full InChI is InChI=1S/C19H22FN3O3S/c1-3-24-18-12-14(13-22-23-19(27)21-2)4-9-17(18)26-11-10-25-16-7-5-15(20)6-8-16/h4-9,12-13H,3,10-11H2,1-2H3,(H2,21,23,27)/b22-13-.
What are the key properties of 1-[(Z)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea?
1-[(Z)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea has a molecular weight of 391.47 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea is sourced from PubChem (CID 9071284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).