1-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea

C14H14FN3O2S — CID 8981721

IUPAC1-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea
SMILESCOc1ccc(/C=N\NC(=S)NCc2ccco2)cc1F
InChIInChI=1S/C14H14FN3O2S/c1-19-13-5-4-10(7-12(13)15)8-17-18-14(21)16-9-11-3-2-6-20-11/h2-8H,9H2,1H3,(H2,16,18,21)/b17-8-
InChIKeyDTOWASIGFNRXSN-IUXPMGMMSA-N
MW307.35 g/mol
LogP2.43
Rot. Bonds5

About 1-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea

1-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea (PubChem CID 8981721) has the molecular formula C14H14FN3O2S and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea
PubChem CID8981721
Molecular FormulaC14H14FN3O2S
Molecular Weight307.35 g/mol
Exact Mass307.08
IUPAC Name1-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea
SMILESCOc1ccc(/C=N\NC(=S)NCc2ccco2)cc1F
InChIInChI=1S/C14H14FN3O2S/c1-19-13-5-4-10(7-12(13)15)8-17-18-14(21)16-9-11-3-2-6-20-11/h2-8H,9H2,1H3,(H2,16,18,21)/b17-8-
InChIKeyDTOWASIGFNRXSN-IUXPMGMMSA-N
XLogP2.43
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.43
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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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea (CID 8981721) is 1-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea is COc1ccc(/C=N\NC(=S)NCc2ccco2)cc1F.
What is the InChIKey of 1-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is DTOWASIGFNRXSN-IUXPMGMMSA-N. The full InChI is InChI=1S/C14H14FN3O2S/c1-19-13-5-4-10(7-12(13)15)8-17-18-14(21)16-9-11-3-2-6-20-11/h2-8H,9H2,1H3,(H2,16,18,21)/b17-8-.
What are the key properties of 1-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea?
1-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 307.35 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 8981721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).